[4-[(E)-2-cyano-3-oxidanylidene-3-(propan-2-ylamino)prop-1-enyl]-2-methoxy-phenyl] 3-methyl-4-nitro-benzoate

Systemtic Name: [4-[(E)-2-cyano-3-oxidanylidene-3-(propan-2-ylamino)prop-1-enyl]-2-methoxy-phenyl] 3-methyl-4-nitro-benzoate Openeye Name: [4-[(E)-2-cyano-3-(isopropylamino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [4-[(E)-2-cyano-3-(isopropylamino)-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C22H21N3O6 MolecularWeight: 423.41864

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=C(C#N)C(=O)NC(C)C)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)OC2=C(C=C(C=C2)/C=C(\C#N)/C(=O)NC(C)C)OC)[N+](=O)[O-]

InChI

InChI=1S/C22H21N3O6/c1-13(2)24-21(26)17(12-23)10-15-5-8-19(20(11-15)30-4)31-22(27)16-6-7-18(25(28)29)14(3)9-16/h5-11,13H,1-4H3,(H,24,26)/b17-10+