4-(4-tert-butylbenzoyl)benzene-1,3-diol

• ChemBase ID: 86112
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: O=C(c1c(cc(cc1)O)O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H18O3/c1-17(2,3)12-6-4-11(5-7-12)16(20)14-9-8-13(18)10-15(14)19/h4-10,18-19H,1-3H3
• InChIKey: VVEFXKUGUXUOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylbenzoyl)benzene-1,3-diol
• IUPAC Traditional name: 4-(4-tert-butylbenzoyl)benzene-1,3-diol
• Synonyms: [4-(tert-butyl)phenyl](2,4-dihydroxyphenyl)methanone

Database IDs

• CAS Number: 21332-56-9
• MDL Number: MFCD00174273
• PubChem SID: 162073228
• PubChem CID: 611591

CALCULATED PROPERTIES

• Acid pKa: 7.749199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.018101
• LogD (pH = 7.4): 4.858371
• Log P: 5.0205245
• Molar Refractivity: 79.2612 cm^3
• Polarizability: 30.47413 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false