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

Systemtic Name: [2-(2,5-dimethyl-1-propan-2-yl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-nitro-benzoate Openeye Name: [2-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 2-morpholino-5-nitro-benzoate CAS Name: 2-(4-morpholinyl)-5-nitrobenzoic acid [2-(2,5-dimethyl-1-propan-2-yl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate Traditional Name: 2-morpholino-5-nitro-benzoic acid [2-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H27N3O6 MolecularWeight: 429.46628

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C(C)C)C)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3

Isomeric SMILES

CC1=CC(=C(N1C(C)C)C)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3

InChI

InChI=1S/C22H27N3O6/c1-14(2)24-15(3)11-18(16(24)4)21(26)13-31-22(27)19-12-17(25(28)29)5-6-20(19)23-7-9-30-10-8-23/h5-6,11-12,14H,7-10,13H2,1-4H3