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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=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)17-5-6-18(19(12-17)23(26)27)22-7-9-28-10-8-22/h3-6,11-12H,7-10,13H2,1-2H3