2-(4-tert-butylphenyl)-6-ethylquinoline-4-carboxylic acid

• ChemBase ID: 57048
• Molecular Formular: C22H23NO2
• Molecular Mass: 333.42352
• Monoisotopic Mass: 333.17287898
• SMILES: c1(ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)O)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H23NO2/c1-5-14-6-11-19-17(12-14)18(21(24)25)13-20(23-19)15-7-9-16(10-8-15)22(2,3)4/h6-13H,5H2,1-4H3,(H,24,25)
• InChIKey: CYGNEJJFMGIKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-6-ethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-6-ethylquinoline-4-carboxylic acid
• Synonyms: 2-(4-tert-Butylphenyl)-6-ethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422017
• PubChem SID: 162061811
• PubChem CID: 4018575

CALCULATED PROPERTIES

• Acid pKa: 3.587094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4032364
• LogD (pH = 7.4): 2.9723973
• Log P: 6.3246055
• Molar Refractivity: 100.3078 cm^3
• Polarizability: 41.233143 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false