2-[4-(3-methylbutoxy)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 190190
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)OCCC(C)C)C(=O)O
• Canonical SMILES: CC(CCOc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O)C
• InChI: InChI=1S/C21H21NO3/c1-14(2)11-12-25-16-9-7-15(8-10-16)20-13-18(21(23)24)17-5-3-4-6-19(17)22-20/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)
• InChIKey: TYHAIKCITABFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methylbutoxy)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(3-methylbutoxy)phenyl]quinoline-4-carboxylic acid

Database IDs

• PubChem SID: 164246100
• PubChem CID: 905022

CALCULATED PROPERTIES

• Acid pKa: 3.574476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3422034
• LogD (pH = 7.4): 1.9187218
• Log P: 5.274806
• Molar Refractivity: 96.8851 cm^3
• Polarizability: 40.173443 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds