CAS No.: 1228690-21-8 — [1,1'-Biphenyl]-4-acetic acid, 4'-[4-[[[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]-, ethyl ester ([1,1'-Biphenyl]-4-acetic acid, 4'-[4-[[[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]-, ethyl ester)

1. Primary Information

English name:	[1,1'-Biphenyl]-4-acetic acid, 4'-[4-[[[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]-, ethyl ester
CAS No.:	1228690-21-8
Molecular formula:	C₂₉H₂₇ClN₂O₅
Molecular weight:	519.0 g/mol
SMILES:	CCOC(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=NO3)C)NC(=O)OC(C)C4=CC=CC=C4Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	98%	3080	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 64 67 0 1 0 0 0 0 0999 V2000 0.3093 3.7121 -1.8881 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 -3.6841 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.9547 -0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1622 -0.0544 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 0.3180 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2171 0.0578 -1.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 -0.2045 -0.2328 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -3.7406 -0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 -1.7736 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 -2.1793 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 -1.5635 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.3888 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6936 -1.5743 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 2.9421 -1.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2985 -1.2013 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 -2.5487 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -1.4042 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 -2.7516 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7464 -1.1586 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 3.3575 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 -2.5394 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 -0.3852 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 -2.4688 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -2.3370 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -0.1828 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2167 -0.9421 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 4.1231 -1.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 0.6527 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 3.7198 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 3.3731 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2084 -2.1575 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 4.0978 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 3.7513 2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8293 -0.2580 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 4.1136 2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8744 0.5867 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3266 0.7378 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 2.5088 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0524 -0.6156 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -2.9880 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -0.9574 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -3.3509 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -3.4848 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 0.4161 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 -3.1066 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2253 0.7433 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7240 -1.9042 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4274 -0.3303 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6003 0.2324 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 4.5780 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 4.8975 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 3.7877 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 3.1106 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 -1.5778 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8186 -3.0639 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 -1.5688 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 4.3825 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 3.7667 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 4.4083 2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4378 1.5738 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8021 -0.0228 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9018 1.2256 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4139 1.3301 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7722 -0.2401 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 34 1 0 0 0 0 4 36 1 0 0 0 0 5 28 2 0 0 0 0 6 34 2 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 7 49 1 0 0 0 0 8 23 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 29 1 0 0 0 0 20 30 2 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 31 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 34 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 35 2 0 0 0 0 33 58 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

ethyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate

4.2 InChI

InChI=1S/C29H27ClN2O5/c1-4-35-26(33)17-20-9-11-21(12-10-20)22-13-15-23(16-14-22)28-27(18(2)32-37-28)31-29(34)36-19(3)24-7-5-6-8-25(24)30/h5-16,19H,4,17H2,1-3H3,(H,31,34)/t19-/m1/s1

4.3 InChIKey

OCERXKCDEKVLKY-LJQANCHMSA-N

4.4 Canonical SMILES

CCOC(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=NO3)C)NC(=O)OC(C)C4=CC=CC=C4Cl

4.5 Isomeric SMILES

CCOC(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=NO3)C)NC(=O)O[C@H](C)C4=CC=CC=C4Cl

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)