[4-[3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 2-methyl-3-nitro-benzoate

Systemtic Name: [4-[3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 2-methyl-3-nitro-benzoate Openeye Name: [4-[3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]phenyl] 2-methyl-3-nitro-benzoate CAS Name: 2-methyl-3-nitrobenzoic acid [4-[3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [4-[3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-methyl-3-nitrobenzoate Traditional Name: 2-methyl-3-nitro-benzoic acid [4-[3-(butylamino)-2-cyano-3-keto-prop-1-enyl]phenyl] ester Formula: C22H21N3O5 MolecularWeight: 407.41924

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)C(=CC1=CC=C(C=C1)OC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C)C#N

Isomeric SMILES

CCCCNC(=O)C(=CC1=CC=C(C=C1)OC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C)C#N

InChI

InChI=1S/C22H21N3O5/c1-3-4-12-24-21(26)17(14-23)13-16-8-10-18(11-9-16)30-22(27)19-6-5-7-20(15(19)2)25(28)29/h5-11,13H,3-4,12H2,1-2H3,(H,24,26)