[2-[2-cyanoethyl-(4-ethoxyphenyl)amino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate

Systemtic Name: [2-[2-cyanoethyl-(4-ethoxyphenyl)amino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-4-ethoxy-anilino]-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-[N-(2-cyanoethyl)-4-ethoxy-anilino]-2-keto-ethyl] ester Formula: C21H21N3O6 MolecularWeight: 411.40794

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])C

Isomeric SMILES

CCOC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])C

InChI

InChI=1S/C21H21N3O6/c1-3-29-18-8-6-17(7-9-18)23(12-4-11-22)20(25)14-30-21(26)16-5-10-19(24(27)28)15(2)13-16/h5-10,13H,3-4,12,14H2,1-2H3