2-(4-ethylphenyl)-7,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 57068
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1ccc(cc1)CC)C(=O)O)C)C
• Canonical SMILES: CCc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H19NO2/c1-4-14-6-8-15(9-7-14)18-11-17(20(22)23)16-10-5-12(2)13(3)19(16)21-18/h5-11H,4H2,1-3H3,(H,22,23)
• InChIKey: KGUPYAOUQXCYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)-7,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-ethylphenyl)-7,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Ethylphenyl)-7,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD05175059
• PubChem SID: 162061831
• PubChem CID: 4647684

CALCULATED PROPERTIES

• Acid pKa: 3.6057818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8915465
• LogD (pH = 7.4): 2.4565134
• Log P: 5.669
• Molar Refractivity: 91.7243 cm^3
• Polarizability: 37.458992 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false