[4-[2-cyano-3-oxidanylidene-3-[(phenylmethyl)amino]prop-1-enyl]-2-methoxy-phenyl] 4-bromanylbenzoate

Systemtic Name: [4-[2-cyano-3-oxidanylidene-3-[(phenylmethyl)amino]prop-1-enyl]-2-methoxy-phenyl] 4-bromanylbenzoate Openeye Name: [4-[3-(benzylamino)-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-bromobenzoate CAS Name: 4-bromobenzoic acid [4-[2-cyano-3-oxo-3-[(phenylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate Traditional Name: 4-bromobenzoic acid [4-[3-(benzylamino)-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C25H19BrN2O4 MolecularWeight: 491.33336

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=C(C#N)C(=O)NCC2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)Br

Isomeric SMILES

COC1=C(C=CC(=C1)C=C(C#N)C(=O)NCC2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)Br

InChI

InChI=1S/C25H19BrN2O4/c1-31-23-14-18(7-12-22(23)32-25(30)19-8-10-21(26)11-9-19)13-20(15-27)24(29)28-16-17-5-3-2-4-6-17/h2-14H,16H2,1H3,(H,28,29)