2-(4-ethoxyphenyl)-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25400
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: n1c2c(c(cc1c1ccc(cc1)OCC)C(=O)O)cccc2C
• Canonical SMILES: CCOc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H17NO3/c1-3-23-14-9-7-13(8-10-14)17-11-16(19(21)22)15-6-4-5-12(2)18(15)20-17/h4-11H,3H2,1-2H3,(H,21,22)
• InChIKey: JSOCBYFVADJGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03075239
• PubChem SID: 160988707
• PubChem CID: 842987

CALCULATED PROPERTIES

• Polarizability: 36.398586 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.5900042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.617458
• LogD (pH = 7.4): 1.1835449
• Log P: 4.534117
• Molar Refractivity: 88.2527 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false