[2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

Systemtic Name: [2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate Openeye Name: [2-(2-cyano-4-nitro-anilino)-2-oxo-ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate CAS Name: 3-(3,4,5-trimethoxyphenyl)propanoic acid [2-(2-cyano-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate Traditional Name: 3-(3,4,5-trimethoxyphenyl)propionic acid [2-(2-cyano-4-nitro-anilino)-2-keto-ethyl] ester Formula: C21H21N3O8 MolecularWeight: 443.40674

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)CCC(=O)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)CCC(=O)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N

InChI

InChI=1S/C21H21N3O8/c1-29-17-8-13(9-18(30-2)21(17)31-3)4-7-20(26)32-12-19(25)23-16-6-5-15(24(27)28)10-14(16)11-22/h5-6,8-10H,4,7,12H2,1-3H3,(H,23,25)