4-[1-(4-hydroxy-3,5-dimethylphenyl)-1-phenylethyl]-2,6-dimethylphenol

• ChemBase ID: 85123
• Molecular Formular: C24H26O2
• Molecular Mass: 346.46204
• Monoisotopic Mass: 346.19328007
• SMILES: Oc1c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)(c1ccccc1)C)C
• Canonical SMILES: Cc1cc(cc(c1O)C)C(c1cc(C)c(c(c1)C)O)(c1ccccc1)C
• InChI: InChI=1S/C24H26O2/c1-15-11-20(12-16(2)22(15)25)24(5,19-9-7-6-8-10-19)21-13-17(3)23(26)18(4)14-21/h6-14,25-26H,1-5H3
• InChIKey: BUGLKPUHRTVBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277269
• PubChem SID: 162072239
• PubChem CID: 2795146

CALCULATED PROPERTIES

• Acid pKa: 10.376954
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.232459
• LogD (pH = 7.4): 7.2320094
• Log P: 7.232465
• Molar Refractivity: 109.9186 cm^3
• Polarizability: 41.43493 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false