3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
1.9597 -2.5545 0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 -0.4321 -2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 -1.9727 1.4229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 -0.3539 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 -1.0055 -0.4548 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 -0.1197 -0.7593 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 -2.1978 -0.4867 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2336 -1.7040 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9009 -1.0874 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 -3.4192 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 -1.8419 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3546 -1.7619 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 -1.1916 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 -1.3083 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5862 -0.7382 1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7059 -0.7965 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9648 1.1930 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8900 2.1577 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9579 1.5564 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6615 0.4448 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8097 3.4656 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 2.8643 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8036 3.8189 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0386 1.4739 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0142 0.1929 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7943 2.2789 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7698 0.9979 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1599 2.0408 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 -4.2525 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1054 -3.7753 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6164 -3.2057 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 -2.1477 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5027 -1.1214 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7416 -0.3874 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4490 -1.3852 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 -0.3376 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6796 1.8962 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2170 0.8509 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5306 4.2090 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 3.1397 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 4.8372 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9822 1.6948 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4901 -0.6186 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 3.0944 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8332 0.8127 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7486 2.6684 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 2 0 0 0 0
3 11 2 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione
4.2 InChI
InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3
4.3 InChIKey
PCCSBWNGDMYFCW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4
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)
