3-[(2Z)-3-chlorobut-2-en-1-yl]-2-methyl-4-oxo-1,4-dihydroquinoline-6-carboxylic acid

• ChemBase ID: 198659
• Molecular Formular: C15H14ClNO3
• Molecular Mass: 291.72956
• Monoisotopic Mass: 291.06622099
• SMILES: c1(c(=O)c2c([nH]c1C)ccc(c2)C(=O)O)C/C=C(\Cl)/C
• Canonical SMILES: C/C(=C/Cc1c(C)[nH]c2c(c1=O)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]-2-methyl-4-oxo-1,4-dihydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 3-[(2Z)-3-chlorobut-2-en-1-yl]-2-methyl-4-oxo-1H-quinoline-6-carboxylic acid

Database IDs

• PubChem SID: 164254569
• PubChem CID: 906059

CALCULATED PROPERTIES

• Acid pKa: 4.142289
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8063738
• LogD (pH = 7.4): 0.107891746
• Log P: 3.1798222
• Molar Refractivity: 82.3179 cm^3
• Polarizability: 29.220852 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds