6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-4-oxidanylidene-1-[(2S)-1-oxidanylpentan-2-yl]quinoline-3-carboxylic acid

Systemtic Name: 6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-4-oxidanylidene-1-[(2S)-1-oxidanylpentan-2-yl]quinoline-3-carboxylic acid Openeye Name: 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)butyl]-4-oxo-quinoline-3-carboxylic acid CAS Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid Traditional Name: 6-(3-chloro-2-fluoro-benzyl)-4-keto-1-[(1S)-1-methylolbutyl]quinoline-3-carboxylic acid Formula: C22H21ClFNO4 MolecularWeight: 417.857843

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CO)N1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)F)C(=O)O

Isomeric SMILES

CCC[C@@H](CO)N1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)F)C(=O)O

InChI

InChI=1S/C22H21ClFNO4/c1-2-4-15(12-26)25-11-17(22(28)29)21(27)16-10-13(7-8-19(16)25)9-14-5-3-6-18(23)20(14)24/h3,5-8,10-11,15,26H,2,4,9,12H2,1H3,(H,28,29)/t15-/m0/s1