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

Systemtic Name: [2-[(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-(3,5-dimethylanilino)-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [2-(3,5-dimethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3,5-dimethylanilino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-(3,5-dimethylanilino)-2-keto-ethyl] ester Formula: C21H23N3O6 MolecularWeight: 413.42382

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O6/c1-14-9-15(2)11-17(10-14)22-20(25)13-30-21(26)16-3-4-18(19(12-16)24(27)28)23-5-7-29-8-6-23/h3-4,9-12H,5-8,13H2,1-2H3,(H,22,25)