[2-(3,4-dimethylphenyl)-2-oxidanylidene-ethyl] 5-morpholin-4-yl-2-nitro-benzoate

Systemtic Name: [2-(3,4-dimethylphenyl)-2-oxidanylidene-ethyl] 5-morpholin-4-yl-2-nitro-benzoate Openeye Name: [2-(3,4-dimethylphenyl)-2-oxo-ethyl] 5-morpholino-2-nitro-benzoate CAS Name: 5-(4-morpholinyl)-2-nitrobenzoic acid [2-(3,4-dimethylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-morpholin-4-yl-2-nitrobenzoate Traditional Name: 5-morpholino-2-nitro-benzoic acid [2-(3,4-dimethylphenyl)-2-keto-ethyl] ester Formula: C21H22N2O6 MolecularWeight: 398.40918

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)COC(=O)C2=C(C=CC(=C2)N3CCOCC3)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)COC(=O)C2=C(C=CC(=C2)N3CCOCC3)[N+](=O)[O-])C

InChI

InChI=1S/C21H22N2O6/c1-14-3-4-16(11-15(14)2)20(24)13-29-21(25)18-12-17(5-6-19(18)23(26)27)22-7-9-28-10-8-22/h3-6,11-12H,7-10,13H2,1-2H3