3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
2.7198 -2.3129 0.7531 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5635 1.8121 -0.7114 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0769 1.3371 -0.9187 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 2.3022 0.9088 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 0.0353 0.7767 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9444 -1.6240 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 -0.9302 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 0.9718 0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1552 0.3073 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0244 -2.8536 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1080 -2.0842 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1540 -0.7211 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5678 0.3761 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3331 1.0053 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 -1.6491 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 1.6304 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2120 -1.0199 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2530 0.3652 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -0.2305 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9487 3.2660 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 -1.5671 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7142 0.5312 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 4.5843 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0515 -2.1322 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9893 -0.0340 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 -1.3657 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 1.7160 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0033 -3.3418 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8754 -2.5662 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2723 -3.6119 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0190 -1.2380 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0901 -2.5440 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 -2.8275 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2004 0.1598 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1441 -0.3883 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0958 -1.2653 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4584 0.9476 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 -2.6807 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 1.2333 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 2.7147 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 -1.5839 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9272 2.9569 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 3.3486 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2175 4.5160 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 4.9175 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7554 5.3489 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1825 -3.1690 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8506 0.5630 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1508 -1.8057 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 14 2 0 0 0 0
9 17 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
4.2 InChI
InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3
4.3 InChIKey
IXSZQYVWNJNRAL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F
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)
