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

Systemtic Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 4-methyl-3,5-dinitro-benzoate Openeye Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]phenyl] 4-methyl-3,5-dinitro-benzoate CAS Name: 4-methyl-3,5-dinitrobenzoic 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-methyl-3,5-dinitrobenzoate Traditional Name: 4-methyl-3,5-dinitro-benzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-keto-prop-1-enyl]phenyl] ester Formula: C22H20N4O7 MolecularWeight: 452.4168

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20N4O7/c1-3-4-9-24-21(27)17(13-23)10-15-5-7-18(8-6-15)33-22(28)16-11-19(25(29)30)14(2)20(12-16)26(31)32/h5-8,10-12H,3-4,9H2,1-2H3,(H,24,27)/b17-10+