[4-[(E)-2-cyano-3-oxidanylidene-3-(propan-2-ylamino)prop-1-enyl]-2-methoxy-phenyl] 4-methyl-3,5-dinitro-benzoate

Systemtic Name: [4-[(E)-2-cyano-3-oxidanylidene-3-(propan-2-ylamino)prop-1-enyl]-2-methoxy-phenyl] 4-methyl-3,5-dinitro-benzoate Openeye Name: [4-[(E)-2-cyano-3-(isopropylamino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-methyl-3,5-dinitro-benzoate CAS Name: 4-methyl-3,5-dinitrobenzoic 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] 4-methyl-3,5-dinitrobenzoate Traditional Name: 4-methyl-3,5-dinitro-benzoic acid [4-[(E)-2-cyano-3-(isopropylamino)-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C22H20N4O8 MolecularWeight: 468.4162

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C22H20N4O8/c1-12(2)24-21(27)16(11-23)7-14-5-6-19(20(8-14)33-4)34-22(28)15-9-17(25(29)30)13(3)18(10-15)26(31)32/h5-10,12H,1-4H3,(H,24,27)/b16-7+