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

Systemtic Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-chloranyl-3-nitro-benzoate Openeye Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-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] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C22H20ClN3O6 MolecularWeight: 457.8637

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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)Cl)[N+](=O)[O-])OC)C#N

Isomeric SMILES

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

InChI

InChI=1S/C22H20ClN3O6/c1-3-4-9-25-21(27)16(13-24)10-14-5-8-19(20(11-14)31-2)32-22(28)15-6-7-17(23)18(12-15)26(29)30/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,27)/b16-10+