2-[4-(3-oxo-3-phenylprop-1-en-1-yl)phenoxy]acetamide

• ChemBase ID: 85134
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: O=C(COc1ccc(cc1)/C=C/C(=O)c1ccccc1)N
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C17H15NO3/c18-17(20)12-21-15-9-6-13(7-10-15)8-11-16(19)14-4-2-1-3-5-14/h1-11H,12H2,(H2,18,20)
• InChIKey: XZRDKESCIXRAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-oxo-3-phenylprop-1-en-1-yl)phenoxy]acetamide
• IUPAC Traditional name: 2-[4-(3-oxo-3-phenylprop-1-en-1-yl)phenoxy]acetamide
• Synonyms: 2-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]acetamide

Database IDs

• MDL Number: MFCD00831923
• PubChem SID: 162072250
• PubChem CID: 5712189

CALCULATED PROPERTIES

• Acid pKa: 15.501741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4036946
• LogD (pH = 7.4): 2.4036946
• Log P: 2.4036946
• Molar Refractivity: 81.247 cm^3
• Polarizability: 30.895123 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true