3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-6.2449 1.4578 -1.7934 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6340 -5.2793 -0.5482 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5511 -0.5287 1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 2.7756 -1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4878 -1.1741 -0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9142 0.4286 -1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 1.8647 0.9861 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 2.6341 1.1922 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8047 1.9498 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 2.9830 2.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 2.5335 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 0.7268 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3876 2.0087 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6126 1.1694 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 1.8941 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3439 0.0876 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0488 0.6712 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6311 -0.0546 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 1.6537 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7907 -0.8277 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8654 0.8807 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 -0.3601 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9999 -1.7261 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2185 0.0043 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7972 -1.9358 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 -2.6835 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2423 -3.1428 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1110 -3.8906 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 -4.1203 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 3.5900 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 1.2023 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 3.5835 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 3.5578 3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8149 2.0866 3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1980 3.4853 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6817 0.2535 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1672 2.3651 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 -0.8642 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6779 2.6228 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8456 -1.7915 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 -0.9721 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0367 -1.1839 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8303 -2.5057 2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 -3.3204 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 -4.6515 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2783 -1.6156 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 29 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 13 2 0 0 0 0
5 24 1 0 0 0 0
5 46 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 16 2 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
4.2 InChI
InChI=1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1
4.3 InChIKey
MWBNCZHVEXULBD-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(C=CC(=C2)Cl)OC3=CC=C(C=C3)F
4.5 Isomeric SMILES
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(C=CC(=C2)Cl)OC3=CC=C(C=C3)F
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)
