N-(3-methoxyphenyl)-3-oxo-3-phenylpropanamide

• ChemBase ID: 232245
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: C(C(=O)Nc1cc(OC)ccc1)C(=O)c1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C16H15NO3/c1-20-14-9-5-8-13(10-14)17-16(19)11-15(18)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,17,19)
• InChIKey: OEDNBPIBTOTXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-oxo-3-phenylpropanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-oxo-3-phenylpropanamide
• Synonyms: N-(3-Methoxy-phenyl)-3-oxo-3-phenyl-propionamide

Database IDs

• CAS Number: 23058-90-4
• MDL Number: MFCD00706217
• PubChem SID: 164288155
• PubChem CID: 699437

CALCULATED PROPERTIES

• Acid pKa: 11.51236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.699752
• LogD (pH = 7.4): 2.699719
• Log P: 2.6997523
• Molar Refractivity: 77.5454 cm^3
• Polarizability: 29.211224 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.426

Product Information

• Purity: 95%