N-(3-methoxyphenyl)-3-oxobutanamide

• ChemBase ID: 118859
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(CC(=O)C)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CC(=O)C
• InChI: InChI=1S/C11H13NO3/c1-8(13)6-11(14)12-9-4-3-5-10(7-9)15-2/h3-5,7H,6H2,1-2H3,(H,12,14)
• InChIKey: CYZJVFQRXSTWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-oxobutanamide
• Synonyms: N-(3-methoxyphenyl)-3-oxobutanamide

Database IDs

• CAS Number: 25233-47-0
• MDL Number: MFCD01001275
• PubChem SID: 162098701
• PubChem CID: 879325

CALCULATED PROPERTIES

• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.691573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2751361
• LogD (pH = 7.4): 1.2749171
• Log P: 1.2751389
• Molar Refractivity: 57.2794 cm^3
• Polarizability: 21.495823 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 0.833
• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%; 95+%