8-chloro-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 25562
• Molecular Formular: C20H18ClNO3
• Molecular Mass: 355.81482
• Monoisotopic Mass: 355.09752112
• SMILES: n1c2c(c(cc1c1ccc(OCC(C)C)cc1)C(=O)O)cccc2Cl
• Canonical SMILES: CC(COc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C20H18ClNO3/c1-12(2)11-25-14-8-6-13(7-9-14)18-10-16(20(23)24)15-4-3-5-17(21)19(15)22-18/h3-10,12H,11H2,1-2H3,(H,23,24)
• InChIKey: XHWUFAQWILHRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(4-isobutoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422128
• PubChem SID: 160988869
• PubChem CID: 25218909

CALCULATED PROPERTIES

• Acid pKa: 3.5624917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5803525
• LogD (pH = 7.4): 2.1563497
• Log P: 5.5122356
• Molar Refractivity: 97.0119 cm^3
• Polarizability: 40.164898 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false