2-(4-ethoxyphenyl)-3,6-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 25504
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: n1c(c(c(c2c1ccc(c2)C)C(=O)O)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1nc2ccc(cc2c(c1C)C(=O)O)C
• InChI: InChI=1S/C20H19NO3/c1-4-24-15-8-6-14(7-9-15)19-13(3)18(20(22)23)16-11-12(2)5-10-17(16)21-19/h5-11H,4H2,1-3H3,(H,22,23)
• InChIKey: YEQVVQBIWXRIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-3,6-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-3,6-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Ethoxyphenyl)-3,6-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03074419
• PubChem SID: 160988811
• PubChem CID: 4356655

CALCULATED PROPERTIES

• Acid pKa: 3.4487271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9489133
• LogD (pH = 7.4): 1.6418508
• Log P: 4.8350153
• Molar Refractivity: 93.2939 cm^3
• Polarizability: 38.16194 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