[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 2-bromanyl-5-methoxy-benzoate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 2-bromanyl-5-methoxy-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 2-bromo-5-methoxy-benzoate CAS Name: 2-bromo-5-methoxybenzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-bromo-5-methoxybenzoate Traditional Name: 2-bromo-5-methoxy-benzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C21H21BrN2O4 MolecularWeight: 445.30644

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=C(C=CC(=C2)OC)Br)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=C(C=CC(=C2)OC)Br)C

InChI

InChI=1S/C21H21BrN2O4/c1-14-9-15(2)11-16(10-14)24(8-4-7-23)20(25)13-28-21(26)18-12-17(27-3)5-6-19(18)22/h5-6,9-12H,4,8,13H2,1-3H3