2-(2,5-dimethoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 25441
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: n1c(c2c(ccc(c2)OC)OC)cc(c2c1c(cc(c2)C)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C)OC
• InChI: InChI=1S/C20H19NO4/c1-11-7-12(2)19-14(8-11)15(20(22)23)10-17(21-19)16-9-13(24-3)5-6-18(16)25-4/h5-10H,1-4H3,(H,22,23)
• InChIKey: WYQWKEJKMPVOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(2,5-Dimethoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420072
• PubChem SID: 160988748
• PubChem CID: 4597981

CALCULATED PROPERTIES

• Acid pKa: 3.5911858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6273468
• LogD (pH = 7.4): 1.1863114
• Log P: 4.533059
• Molar Refractivity: 95.0085 cm^3
• Polarizability: 38.810764 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false