N-[4-acetyl-3-hydroxy-2-(prop-2-en-1-yl)phenyl]acetamide

• ChemBase ID: 79524
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N(c1ccc(c(c1CC=C)O)C(=O)C)C(=O)C
• Canonical SMILES: C=CCc1c(ccc(c1O)C(=O)C)NC(=O)C
• InChI: InChI=1S/C13H15NO3/c1-4-5-11-12(14-9(3)16)7-6-10(8(2)15)13(11)17/h4,6-7,17H,1,5H2,2-3H3,(H,14,16)
• InChIKey: DDGVTEAOSKORJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-acetyl-3-hydroxy-2-(prop-2-en-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-acetyl-3-hydroxy-2-(prop-2-en-1-yl)phenyl]acetamide
• Synonyms: N1-(4-acetyl-2-allyl-3-hydroxyphenyl)acetamide

Database IDs

• MDL Number: MFCD00100567
• PubChem SID: 162044287
• PubChem CID: 2775172

CALCULATED PROPERTIES

• Acid pKa: 9.644418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2135782
• LogD (pH = 7.4): 2.2111616
• Log P: 2.2136092
• Molar Refractivity: 67.592 cm^3
• Polarizability: 24.832 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true