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

Systemtic Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 3-methyl-4-nitro-benzoate Openeye Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]phenyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [4-[(E)-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=CC(=C(C=C2)[N+](=O)[O-])C)C#N

Isomeric SMILES

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

InChI

InChI=1S/C22H21N3O5/c1-3-4-11-24-21(26)18(14-23)13-16-5-8-19(9-6-16)30-22(27)17-7-10-20(25(28)29)15(2)12-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,26)/b18-13+