N-(4-ethoxyphenyl)-3-oxobutanamide

• ChemBase ID: 287050
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: CC(=O)CC(=O)Nc1ccc(OCC)cc1
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CC(=O)C
• InChI: InChI=1S/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)
• InChIKey: WWROGCAUSKGAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(4-ethoxyphenyl)-3-oxobutanamide
• Synonyms: N-(4-Ethoxyphenyl)-3-oxobutanamide

Database IDs

• CAS Number: 122-82-7
• MDL Number: MFCD00043937
• PubChem SID: 180672581
• PubChem CID: 61053

CALCULATED PROPERTIES

• Acid pKa: 10.754029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6319444
• LogD (pH = 7.4): 1.6317548
• Log P: 1.6319468
• Molar Refractivity: 62.028 cm^3
• Polarizability: 23.330938 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%