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

Systemtic Name: [4-[2-cyano-3-oxidanylidene-3-(prop-2-enylamino)prop-1-enyl]-2-methoxy-phenyl] 4-chloranyl-3-nitro-benzoate Openeye Name: [4-[3-(allylamino)-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [4-[3-(allylamino)-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C21H16ClN3O6 MolecularWeight: 441.82124

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=C(C#N)C(=O)NCC=C)OC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=CC(=C1)C=C(C#N)C(=O)NCC=C)OC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H16ClN3O6/c1-3-8-24-20(26)15(12-23)9-13-4-7-18(19(10-13)30-2)31-21(27)14-5-6-16(22)17(11-14)25(28)29/h3-7,9-11H,1,8H2,2H3,(H,24,26)