[2-[(3-chlorophenyl)-(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-benzamido-3-phenyl-propanoate

Systemtic Name: [2-[(3-chlorophenyl)-(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-benzamido-3-phenyl-propanoate Openeye Name: [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 3-benzamido-3-phenyl-propanoate CAS Name: 3-benzamido-3-phenylpropanoic acid [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate Traditional Name: 3-benzamido-3-phenyl-propionic acid [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C27H24ClN3O4 MolecularWeight: 489.95016

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(CC(=O)OCC(=O)N(CCC#N)C2=CC(=CC=C2)Cl)NC(=O)C3=CC=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)C(CC(=O)OCC(=O)N(CCC#N)C2=CC(=CC=C2)Cl)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C27H24ClN3O4/c28-22-13-7-14-23(17-22)31(16-8-15-29)25(32)19-35-26(33)18-24(20-9-3-1-4-10-20)30-27(34)21-11-5-2-6-12-21/h1-7,9-14,17,24H,8,16,18-19H2,(H,30,34)