2-benzoyl-4-tert-butylphenol

• ChemBase ID: 79617
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: O=C(c1c(ccc(c1)C(C)(C)C)O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1C(=O)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C17H18O2/c1-17(2,3)13-9-10-15(18)14(11-13)16(19)12-7-5-4-6-8-12/h4-11,18H,1-3H3
• InChIKey: IAAWULFRQOKLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-tert-butylphenol
• IUPAC Traditional name: 2-benzoyl-4-tert-butylphenol
• Synonyms: [5-(tert-butyl)-2-hydroxyphenyl](phenyl)methanone

Database IDs

• CAS Number: 10425-05-5
• MDL Number: MFCD00102126
• PubChem SID: 162044380
• PubChem CID: 517837

CALCULATED PROPERTIES

• Acid pKa: 8.406023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3235545
• LogD (pH = 7.4): 5.2835374
• Log P: 5.32409
• Molar Refractivity: 77.2803 cm^3
• Polarizability: 29.89317 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false