[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-[2,5-dimethyl-1-(p-tolyl)pyrrol-3-yl]-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [2-[2,5-dimethyl-1-(4-methylphenyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-[2,5-dimethyl-1-(p-tolyl)pyrrol-3-yl]-2-keto-ethyl] ester Formula: C26H27N3O6 MolecularWeight: 477.50908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)COC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)COC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-])C

InChI

InChI=1S/C26H27N3O6/c1-17-4-7-21(8-5-17)28-18(2)14-22(19(28)3)25(30)16-35-26(31)20-6-9-23(24(15-20)29(32)33)27-10-12-34-13-11-27/h4-9,14-15H,10-13,16H2,1-3H3