[(E)-2-ethanoyl-4,4-dimethyl-1-(6-nitroquinolin-2-yl)-3-oxidanylidene-pent-1-enyl] benzoate

Systemtic Name: [(E)-2-ethanoyl-4,4-dimethyl-1-(6-nitroquinolin-2-yl)-3-oxidanylidene-pent-1-enyl] benzoate Openeye Name: [(E)-2-acetyl-4,4-dimethyl-1-(6-nitro-2-quinolyl)-3-oxo-pent-1-enyl] benzoate CAS Name: benzoic acid [(E)-2-acetyl-4,4-dimethyl-1-(6-nitro-2-quinolinyl)-3-oxopent-1-enyl] ester IUPAC Name: [(E)-2-acetyl-4,4-dimethyl-1-(6-nitroquinolin-2-yl)-3-oxopent-1-enyl] benzoate Traditional Name: benzoic acid [(E)-2-acetyl-3-keto-4,4-dimethyl-1-(6-nitro-2-quinolyl)pent-1-enyl] ester Formula: C25H22N2O6 MolecularWeight: 446.45198

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(=C(C1=NC2=C(C=C1)C=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=CC=C3)C(=O)C(C)(C)C

Isomeric SMILES

CC(=O)/C(=C(/C1=NC2=C(C=C1)C=C(C=C2)[N+](=O)[O-])\OC(=O)C3=CC=CC=C3)/C(=O)C(C)(C)C

InChI

InChI=1S/C25H22N2O6/c1-15(28)21(23(29)25(2,3)4)22(33-24(30)16-8-6-5-7-9-16)20-12-10-17-14-18(27(31)32)11-13-19(17)26-20/h5-14H,1-4H3/b22-21+