[(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C24H28N2O5 MolecularWeight: 424.48952

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-])C

InChI

InChI=1S/C24H28N2O5/c1-16-8-9-19(14-17(16)2)23(27)18(3)31-24(28)20-10-11-21(22(15-20)26(29)30)25-12-6-4-5-7-13-25/h8-11,14-15,18H,4-7,12-13H2,1-3H3/t18-/m0/s1