4-tert-butyl-N-(4-hydroxyphenyl)benzamide

• ChemBase ID: 251193
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: C(=O)(Nc1ccc(cc1)O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Oc1ccc(cc1)NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H19NO2/c1-17(2,3)13-6-4-12(5-7-13)16(20)18-14-8-10-15(19)11-9-14/h4-11,19H,1-3H3,(H,18,20)
• InChIKey: NFTXIJBCWDLMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-(4-hydroxyphenyl)benzamide
• IUPAC Traditional name: 4-tert-butyl-N-(4-hydroxyphenyl)benzamide
• Synonyms: 4-tert-butyl-N-(4-hydroxyphenyl)benzamide

Database IDs

• MDL Number: MFCD00894582
• PubChem SID: 164307103
• PubChem CID: 667621

CALCULATED PROPERTIES

• Acid pKa: 9.438364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.306572
• LogD (pH = 7.4): 4.3026876
• Log P: 4.3066216
• Molar Refractivity: 82.2383 cm^3
• Polarizability: 30.833145 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 3.809

Product Information

• Purity: 95%