[4-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 3-(2-bromanyl-4,5-dimethoxy-phenyl)propanoate

Systemtic Name: [4-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 3-(2-bromanyl-4,5-dimethoxy-phenyl)propanoate Openeye Name: [4-[(E)-3-amino-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 3-(2-bromo-4,5-dimethoxy-phenyl)propanoate CAS Name: 3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(2-bromo-4,5-dimethoxyphenyl)propanoate Traditional Name: 3-(2-bromo-4,5-dimethoxy-phenyl)propionic acid [4-[(E)-3-amino-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C22H21BrN2O6 MolecularWeight: 489.31594

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=C(C#N)C(=O)N)OC(=O)CCC2=CC(=C(C=C2Br)OC)OC

Isomeric SMILES

COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)N)OC(=O)CCC2=CC(=C(C=C2Br)OC)OC

InChI

InChI=1S/C22H21BrN2O6/c1-28-18-9-13(8-15(12-24)22(25)27)4-6-17(18)31-21(26)7-5-14-10-19(29-2)20(30-3)11-16(14)23/h4,6,8-11H,5,7H2,1-3H3,(H2,25,27)/b15-8+