[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methoxyphenyl)propanoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methoxyphenyl)propanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 3-(4-methoxyphenyl)propanoate CAS Name: 3-(4-methoxyphenyl)propanoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate Traditional Name: 3-(4-methoxyphenyl)propionic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)CCC2=CC=C(C=C2)OC)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)CCC2=CC=C(C=C2)OC)C)SC#N

InChI

InChI=1S/C21H22N2O4S/c1-14-10-18(28-13-22)11-15(2)21(14)23-19(24)12-27-20(25)9-6-16-4-7-17(26-3)8-5-16/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,23,24)