methyl 5-(4-acetylphenoxymethyl)furan-2-carboxylate

• ChemBase ID: 71731
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: o1c(ccc1C(=O)OC)COc1ccc(cc1)C(=O)C
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H14O5/c1-10(16)11-3-5-12(6-4-11)19-9-13-7-8-14(20-13)15(17)18-2/h3-8H,9H2,1-2H3
• InChIKey: WURFTDFWSLUELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-acetylphenoxymethyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(4-acetylphenoxymethyl)furan-2-carboxylate
• Synonyms: Methyl 5-[(4-acetylphenoxy)methyl]-2-furoate

Database IDs

• MDL Number: MFCD04967303
• PubChem SID: 162037146
• PubChem CID: 4193927

CALCULATED PROPERTIES

• Acid pKa: 16.268694
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.08142
• LogD (pH = 7.4): 2.08142
• Log P: 2.08142
• Molar Refractivity: 71.8303 cm^3
• Polarizability: 27.504448 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT