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

Systemtic Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] pyridine-4-carboxylate Openeye Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic 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] pyridine-4-carboxylate Traditional Name: isonicotinic acid [4-[(E)-3-(butylamino)-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C21H21N3O4 MolecularWeight: 379.40914

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)C(=CC1=CC(=C(C=C1)OC(=O)C2=CC=NC=C2)OC)C#N

Isomeric SMILES

CCCCNC(=O)/C(=C/C1=CC(=C(C=C1)OC(=O)C2=CC=NC=C2)OC)/C#N

InChI

InChI=1S/C21H21N3O4/c1-3-4-9-24-20(25)17(14-22)12-15-5-6-18(19(13-15)27-2)28-21(26)16-7-10-23-11-8-16/h5-8,10-13H,3-4,9H2,1-2H3,(H,24,25)/b17-12+