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

Systemtic Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 4-nitrobenzoate Openeye Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]phenyl] 4-nitrobenzoate CAS Name: 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] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-keto-prop-1-enyl]phenyl] ester Formula: C21H19N3O5 MolecularWeight: 393.39266

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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#N

Isomeric SMILES

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

InChI

InChI=1S/C21H19N3O5/c1-2-3-12-23-20(25)17(14-22)13-15-4-10-19(11-5-15)29-21(26)16-6-8-18(9-7-16)24(27)28/h4-11,13H,2-3,12H2,1H3,(H,23,25)/b17-13+