3-[(2Z)-3-chlorobut-2-en-1-yl]-4-hydroxy-2-methylquinoline-6-carboxylic acid

• ChemBase ID: 311216
• Molecular Formular: C15H14ClNO3
• Molecular Mass: 291.72956
• Monoisotopic Mass: 291.06622099
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)O)C)C/C=C(\Cl)/C)O
• Canonical SMILES: C/C(=C/Cc1c(C)nc2c(c1O)cc(cc2)C(=O)O)/Cl
• InChI: InChI=1S/C15H14ClNO3/c1-8(16)3-5-11-9(2)17-13-6-4-10(15(19)20)7-12(13)14(11)18/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,19,20)/b8-3-
• InChIKey: KGYOYHPBTMZDKD-BAQGIRSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2Z)-3-chlorobut-2-en-1-yl]-4-hydroxy-2-methylquinoline-6-carboxylic acid
• IUPAC Traditional name: 3-[(2Z)-3-chlorobut-2-en-1-yl]-4-hydroxy-2-methylquinoline-6-carboxylic acid
• Synonyms: 3-[(2Z)-3-chlorobut-2-en-1-yl]-4-hydroxy-2-methylquinoline-6-carboxylic acid

Database IDs

• CAS Number: 36164-35-9
• MDL Number: MFCD01827569

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2488217
• LogD (pH = 7.4): -0.22347121
• Log P: 2.7677898
• Molar Refractivity: 78.7159 cm^3
• Polarizability: 30.582869 Å^3
• Polar Surface Area: 70.42 Å^2