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

Systemtic Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 4-methylbenzoate Openeye Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]phenyl] 4-methylbenzoate CAS Name: 4-methylbenzoic 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-methylbenzoate Traditional Name: 4-methylbenzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-keto-prop-1-enyl]phenyl] ester Formula: C22H22N2O3 MolecularWeight: 362.42168

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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)C)C#N

Isomeric SMILES

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

InChI

InChI=1S/C22H22N2O3/c1-3-4-13-24-21(25)19(15-23)14-17-7-11-20(12-8-17)27-22(26)18-9-5-16(2)6-10-18/h5-12,14H,3-4,13H2,1-2H3,(H,24,25)/b19-14+