3-methyl-2-[4-(propan-2-yl)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 25287
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: n1c(c(c(c2c1cccc2)C(=O)O)C)c1ccc(cc1)C(C)C
• Canonical SMILES: OC(=O)c1c(C)c(nc2c1cccc2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H19NO2/c1-12(2)14-8-10-15(11-9-14)19-13(3)18(20(22)23)16-6-4-5-7-17(16)21-19/h4-12H,1-3H3,(H,22,23)
• InChIKey: QCYDLUSRDGFADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[4-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-isopropylphenyl)-3-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Isopropylphenyl)-3-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01993650
• PubChem SID: 160988594
• PubChem CID: 753240

CALCULATED PROPERTIES

• Acid pKa: 3.418636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.469046
• LogD (pH = 7.4): 2.1711013
• Log P: 5.382624
• Molar Refractivity: 91.2317 cm^3
• Polarizability: 37.541084 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false