2-{3-hydroxy-4-[(1E)-1-(hydroxyimino)-2-phenylethyl]phenoxy}acetamide

• ChemBase ID: 221518
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: c1(/C(=N/O)/Cc2ccccc2)c(cc(OCC(=O)N)cc1)O
• Canonical SMILES: O/N=C(/c1ccc(cc1O)OCC(=O)N)\Cc1ccccc1
• InChI: InChI=1S/C16H16N2O4/c17-16(20)10-22-12-6-7-13(15(19)9-12)14(18-21)8-11-4-2-1-3-5-11/h1-7,9,19,21H,8,10H2,(H2,17,20)/b18-14+
• InChIKey: XILGOEHQWLFJIJ-NBVRZTHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-hydroxy-4-[(1E)-1-(hydroxyimino)-2-phenylethyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-hydroxy-4-[(1E)-1-(hydroxyimino)-2-phenylethyl]phenoxy}acetamide

Database IDs

• PubChem SID: 164277428
• PubChem CID: 42648828

CALCULATED PROPERTIES

• Acid pKa: 7.2174263
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5762326
• LogD (pH = 7.4): 1.1844987
• Log P: 1.584517
• Molar Refractivity: 81.3553 cm^3
• Polarizability: 31.19689 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds