2-(4-formylphenoxy)-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 279710
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: C(=O)(NCc1occc1)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)NCc1ccco1
• InChI: InChI=1S/C14H13NO4/c16-9-11-3-5-12(6-4-11)19-10-14(17)15-8-13-2-1-7-18-13/h1-7,9H,8,10H2,(H,15,17)
• InChIKey: YDQUOJRFNMUMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenoxy)-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(4-formylphenoxy)-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-(4-formylphenoxy)-N-(2-furylmethyl)acetamide

Database IDs

• MDL Number: MFCD08068172
• PubChem SID: 164335620
• PubChem CID: 6457339

CALCULATED PROPERTIES

• Acid pKa: 12.260802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2075133
• LogD (pH = 7.4): 1.2075081
• Log P: 1.2075135
• Molar Refractivity: 68.9122 cm^3
• Polarizability: 26.12035 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%