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

Systemtic Name: [(2S)-1-[4-(butanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 4-chloranyl-3-nitro-benzoate Openeye Name: [(1S)-2-[4-(butanoylamino)phenyl]-1-methyl-2-oxo-ethyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [(2S)-1-oxo-1-[4-(1-oxobutylamino)phenyl]propan-2-yl] ester IUPAC Name: [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [(1S)-2-(4-butyramidophenyl)-2-keto-1-methyl-ethyl] ester Formula: C20H19ClN2O6 MolecularWeight: 418.82766

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

CCCC(=O)NC1=CC=C(C=C1)C(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C20H19ClN2O6/c1-3-4-18(24)22-15-8-5-13(6-9-15)19(25)12(2)29-20(26)14-7-10-16(21)17(11-14)23(27)28/h5-12H,3-4H2,1-2H3,(H,22,24)/t12-/m0/s1