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

Systemtic Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 4-chloranyl-3-nitro-benzoate Openeye Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]phenyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic 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-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-keto-prop-1-enyl]phenyl] ester Formula: C21H18ClN3O5 MolecularWeight: 427.83772

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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-])C#N

Isomeric SMILES

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

InChI

InChI=1S/C21H18ClN3O5/c1-2-3-10-24-20(26)16(13-23)11-14-4-7-17(8-5-14)30-21(27)15-6-9-18(22)19(12-15)25(28)29/h4-9,11-12H,2-3,10H2,1H3,(H,24,26)/b16-11+