7-(5-ethylnonan-2-yl)quinolin-8-ol

• ChemBase ID: 74783
• Molecular Formular: C20H29NO
• Molecular Mass: 299.45036
• Monoisotopic Mass: 299.22491455
• SMILES: n1cccc2ccc(c(c12)O)C(CCC(CCCC)CC)C
• Canonical SMILES: CCCCC(CCC(c1ccc2c(c1O)nccc2)C)CC
• InChI: InChI=1S/C20H29NO/c1-4-6-8-16(5-2)11-10-15(3)18-13-12-17-9-7-14-21-19(17)20(18)22/h7,9,12-16,22H,4-6,8,10-11H2,1-3H3
• InChIKey: YWACCMLWVBYNHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-ethylnonan-2-yl)quinolin-8-ol
• IUPAC Traditional name: 7-(5-ethylnonan-2-yl)quinolin-8-ol
• Synonyms: 7-(4-Ethyl-1-methyloctyl)-8-hydroxyquinoline

Database IDs

• CAS Number: 73545-11-6
• MDL Number: MFCD07368286
• PubChem SID: 162039701
• PubChem CID: 166430

CALCULATED PROPERTIES

• Acid pKa: 9.700987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.445545
• LogD (pH = 7.4): 6.4687605
• Log P: 6.471344
• Molar Refractivity: 92.9066 cm^3
• Polarizability: 37.833202 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false