[(2S)-1-oxidanylidene-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-chloranylpyridine-3-carboxylate

Systemtic Name: [(2S)-1-oxidanylidene-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-chloranylpyridine-3-carboxylate Openeye Name: [(1S)-1-methyl-2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloropyridine-3-carboxylate CAS Name: 2-chloro-3-pyridinecarboxylic acid [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-chloropyridine-3-carboxylate Traditional Name: 2-chloronicotinic acid [(1S)-2-keto-1-methyl-2-(2,4,5-trimethylphenyl)ethyl] ester Formula: C18H18ClNO3 MolecularWeight: 331.79342

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C(=O)C(C)OC(=O)C2=C(N=CC=C2)Cl)C)C

Isomeric SMILES

CC1=CC(=C(C=C1C(=O)[C@H](C)OC(=O)C2=C(N=CC=C2)Cl)C)C

InChI

InChI=1S/C18H18ClNO3/c1-10-8-12(3)15(9-11(10)2)16(21)13(4)23-18(22)14-6-5-7-20-17(14)19/h5-9,13H,1-4H3/t13-/m0/s1