[4-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]-2-ethoxy-phenyl] 4-chloranylbenzoate

Systemtic Name: [4-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]-2-ethoxy-phenyl] 4-chloranylbenzoate Openeye Name: [4-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxo-prop-1-enyl]-2-ethoxy-phenyl] 4-chlorobenzoate CAS Name: 4-chlorobenzoic acid [4-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] ester IUPAC Name: [4-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzoate Traditional Name: 4-chlorobenzoic acid [4-[(E)-2-cyano-3-keto-3-(piperonylamino)prop-1-enyl]-2-ethoxy-phenyl] ester Formula: C27H21ClN2O6 MolecularWeight: 504.91844

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C=C(C#N)C(=O)NCC2=CC3=C(C=C2)OCO3)OC(=O)C4=CC=C(C=C4)Cl

Isomeric SMILES

CCOC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)NCC2=CC3=C(C=C2)OCO3)OC(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H21ClN2O6/c1-2-33-25-12-17(3-10-23(25)36-27(32)19-5-7-21(28)8-6-19)11-20(14-29)26(31)30-15-18-4-9-22-24(13-18)35-16-34-22/h3-13H,2,15-16H2,1H3,(H,30,31)/b20-11+