2-cyano-N-(4-phenoxyphenyl)acetamide

• ChemBase ID: 229148
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: N#CCC(=O)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C15H12N2O2/c16-11-10-15(18)17-12-6-8-14(9-7-12)19-13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)
• InChIKey: OXHIWEJGDRONFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(4-phenoxyphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(4-phenoxyphenyl)acetamide
• Synonyms: 2-Cyano-N-(4-phenoxy-phenyl)-acetamide

Database IDs

• MDL Number: MFCD03376769
• PubChem SID: 164285058
• PubChem CID: 4464461

CALCULATED PROPERTIES

• Acid pKa: 9.05396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6612995
• LogD (pH = 7.4): 2.6519008
• Log P: 2.6614206
• Molar Refractivity: 72.4852 cm^3
• Polarizability: 27.215588 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%