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

• ChemBase ID: 25370
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c1(c2c(nc(c1)c1cc(OC(C)C)ccc1)ccc(c2)C)C(=O)O
• Canonical SMILES: CC(Oc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)O)C)C
• InChI: InChI=1S/C20H19NO3/c1-12(2)24-15-6-4-5-14(10-15)19-11-17(20(22)23)16-9-13(3)7-8-18(16)21-19/h4-12H,1-3H3,(H,22,23)
• InChIKey: UXELBGDOEVFLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[3-(propan-2-yloxy)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-isopropoxyphenyl)-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-(3-Isopropoxyphenyl)-6-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03233442
• PubChem SID: 160988677
• PubChem CID: 841839

CALCULATED PROPERTIES

• Acid pKa: 3.5846288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0303257
• LogD (pH = 7.4): 1.5988189
• Log P: 4.950692
• Molar Refractivity: 92.6715 cm^3
• Polarizability: 38.247154 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false