6-chloro-2-[2-(propan-2-yloxy)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 25497
• Molecular Formular: C19H16ClNO3
• Molecular Mass: 341.78824
• Monoisotopic Mass: 341.08187106
• SMILES: c1(nc2c(c(c1)C(=O)O)cc(cc2)Cl)c1c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1c1nc2ccc(cc2c(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C19H16ClNO3/c1-11(2)24-18-6-4-3-5-13(18)17-10-15(19(22)23)14-9-12(20)7-8-16(14)21-17/h3-11H,1-2H3,(H,22,23)
• InChIKey: OVXUVDUTNYKMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-[2-(propan-2-yloxy)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-(2-isopropoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 6-Chloro-2-(2-isopropoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420128
• PubChem SID: 160988804
• PubChem CID: 25218899

CALCULATED PROPERTIES

• Acid pKa: 3.5548506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.102192
• LogD (pH = 7.4): 1.6829678
• Log P: 5.0413156
• Molar Refractivity: 92.4351 cm^3
• Polarizability: 38.3003 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false