N-(2,4-diacetyl-5-hydroxyphenyl)acetamide

• ChemBase ID: 79549
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N(c1cc(c(cc1C(=O)C)C(=O)C)O)C(=O)C
• Canonical SMILES: CC(=O)Nc1cc(O)c(cc1C(=O)C)C(=O)C
• InChI: InChI=1S/C12H13NO4/c1-6(14)9-4-10(7(2)15)12(17)5-11(9)13-8(3)16/h4-5,17H,1-3H3,(H,13,16)
• InChIKey: QBXRGAQLGPKTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-diacetyl-5-hydroxyphenyl)acetamide
• IUPAC Traditional name: N-(2,4-diacetyl-5-hydroxyphenyl)acetamide
• Synonyms: N1-(2,4-diacetyl-5-hydroxyphenyl)acetamide

Database IDs

• MDL Number: MFCD00100485
• PubChem SID: 162044312
• PubChem CID: 2775200

CALCULATED PROPERTIES

• Acid pKa: 8.204716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3218368
• LogD (pH = 7.4): 1.2600164
• Log P: 1.322686
• Molar Refractivity: 63.7075 cm^3
• Polarizability: 23.334455 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true