2-(4-ethoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25294
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C18H15NO3/c1-2-22-13-9-7-12(8-10-13)17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-11H,2H2,1H3,(H,20,21)
• InChIKey: IHEXTMYSORWWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01114912
• PubChem SID: 160988601
• PubChem CID: 673734

CALCULATED PROPERTIES

• Acid pKa: 3.5744803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0880933
• LogD (pH = 7.4): 0.66461176
• Log P: 4.0206957
• Molar Refractivity: 83.2115 cm^3
• Polarizability: 34.633144 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