4-[5-chloro-2-(4-hydroxy-3,5-dimethylphenyl)pentan-2-yl]-2,6-dimethylphenol

• ChemBase ID: 87160
• Molecular Formular: C21H27ClO2
• Molecular Mass: 346.89088
• Monoisotopic Mass: 346.16995778
• SMILES: Oc1c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)(CCCCl)C)C
• Canonical SMILES: ClCCCC(c1cc(C)c(c(c1)C)O)(c1cc(C)c(c(c1)C)O)C
• InChI: InChI=1S/C21H27ClO2/c1-13-9-17(10-14(2)19(13)23)21(5,7-6-8-22)18-11-15(3)20(24)16(4)12-18/h9-12,23-24H,6-8H2,1-5H3
• InChIKey: ADQHFRACHCWNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-chloro-2-(4-hydroxy-3,5-dimethylphenyl)pentan-2-yl]-2,6-dimethylphenol
• IUPAC Traditional name: 4-[5-chloro-2-(4-hydroxy-3,5-dimethylphenyl)pentan-2-yl]-2,6-dimethylphenol
• Synonyms: 4-[4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)-1-methylbutyl]-2,6-dimethylphenol

Database IDs

• MDL Number: MFCD00179115
• PubChem SID: 162074276
• PubChem CID: 2801778

CALCULATED PROPERTIES

• Acid pKa: 10.484392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.905707
• LogD (pH = 7.4): 6.905356
• Log P: 6.9057117
• Molar Refractivity: 113.6216 cm^3
• Polarizability: 39.132694 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false