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

Systemtic Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 3-nitrobenzoate Openeye Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C22H21N3O6 MolecularWeight: 423.41864

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21N3O6/c1-3-4-10-24-21(26)17(14-23)11-15-8-9-19(20(12-15)30-2)31-22(27)16-6-5-7-18(13-16)25(28)29/h5-9,11-13H,3-4,10H2,1-2H3,(H,24,26)/b17-11+