2-(2,4-dimethylphenyl)-6-ethylquinoline-4-carboxylic acid

• ChemBase ID: 57043
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: c1(ccc2c(c1)c(cc(n2)c1ccc(cc1C)C)C(=O)O)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1ccc(cc1C)C)C(=O)O
• InChI: InChI=1S/C20H19NO2/c1-4-14-6-8-18-16(10-14)17(20(22)23)11-19(21-18)15-7-5-12(2)9-13(15)3/h5-11H,4H2,1-3H3,(H,22,23)
• InChIKey: AVZSWCGZBAFBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylphenyl)-6-ethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2,4-dimethylphenyl)-6-ethylquinoline-4-carboxylic acid
• Synonyms: 2-(2,4-Dimethylphenyl)-6-ethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422009
• PubChem SID: 162061806
• PubChem CID: 3665103

CALCULATED PROPERTIES

• Acid pKa: 3.581611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8849611
• LogD (pH = 7.4): 2.4541407
• Log P: 5.8063917
• Molar Refractivity: 91.7243 cm^3
• Polarizability: 37.459114 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