2-{4-[(6-methylheptyl)oxy]phenyl}quinoline-4-carboxylic acid

• ChemBase ID: 189170
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)OCCCCCC(C)C)C(=O)O
• Canonical SMILES: CC(CCCCCOc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O)C
• InChI: InChI=1S/C24H27NO3/c1-17(2)8-4-3-7-15-28-19-13-11-18(12-14-19)23-16-21(24(26)27)20-9-5-6-10-22(20)25-23/h5-6,9-14,16-17H,3-4,7-8,15H2,1-2H3,(H,26,27)
• InChIKey: NBCSNZIICGXYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-methylheptyl)oxy]phenyl}quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-{4-[(6-methylheptyl)oxy]phenyl}quinoline-4-carboxylic acid

Database IDs

• PubChem SID: 164245080
• PubChem CID: 1627176

CALCULATED PROPERTIES

• Acid pKa: 3.574476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6759095
• LogD (pH = 7.4): 3.2524278
• Log P: 6.608512
• Molar Refractivity: 110.6881 cm^3
• Polarizability: 45.713943 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds