[1-(4-ethylphenyl)-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [1-(4-ethylphenyl)-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(4-ethylphenyl)-1-methyl-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [1-(4-ethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(4-ethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C22H24N2O5 MolecularWeight: 396.43636

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H24N2O5/c1-3-16-6-8-17(9-7-16)21(25)15(2)29-22(26)18-10-11-19(20(14-18)24(27)28)23-12-4-5-13-23/h6-11,14-15H,3-5,12-13H2,1-2H3