2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 27575
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(COc1ccc(C(=O)CC)cc1)N
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C11H13NO3/c1-2-10(13)8-3-5-9(6-4-8)15-7-11(12)14/h3-6H,2,7H2,1H3,(H2,12,14)
• InChIKey: NWMHSVVSALXBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: 2-(4-propanoylphenoxy)acetamide
• Synonyms: 2-(4-Propionylphenoxy)acetamide

Database IDs

• MDL Number: MFCD02244999
• PubChem SID: 160990882
• PubChem CID: 842046

CALCULATED PROPERTIES

• Acid pKa: 15.046244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7447986
• LogD (pH = 7.4): 0.7447986
• Log P: 0.7447986
• Molar Refractivity: 55.4577 cm^3
• Polarizability: 21.485981 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false