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

Systemtic Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 4-chloranyl-3-nitro-benzoate Openeye Name: [(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-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-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C18H16ClNO5 MolecularWeight: 361.77634

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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)Cl)[N+](=O)[O-])C

Isomeric SMILES

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

InChI

InChI=1S/C18H16ClNO5/c1-10-4-5-13(8-11(10)2)17(21)12(3)25-18(22)14-6-7-15(19)16(9-14)20(23)24/h4-9,12H,1-3H3/t12-/m0/s1