2-(2-ethoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 25444
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: n1c(cc(c2c1c(cc(c2)C)C)C(=O)O)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C20H19NO3/c1-4-24-18-8-6-5-7-14(18)17-11-16(20(22)23)15-10-12(2)9-13(3)19(15)21-17/h5-11H,4H2,1-3H3,(H,22,23)
• InChIKey: WWWCLZQDGXPHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-ethoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(2-Ethoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420074
• PubChem SID: 160988751
• PubChem CID: 4424329

CALCULATED PROPERTIES

• Acid pKa: 3.5917966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1419606
• LogD (pH = 7.4): 1.7008405
• Log P: 5.0475388
• Molar Refractivity: 93.2939 cm^3
• Polarizability: 38.169857 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