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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O6/c1-3-29-17-10-8-16(9-11-17)23(13-5-12-22)20(25)14-30-21(26)18-6-4-7-19(15(18)2)24(27)28/h4,6-11H,3,5,13-14H2,1-2H3