1-[2-(benzyloxy)phenyl]-3-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 83571
• Molecular Formular: C20H16O3
• Molecular Mass: 304.33924
• Monoisotopic Mass: 304.10994437
• SMILES: o1c(ccc1)/C=C/C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1ccco1
• InChI: InChI=1S/C20H16O3/c21-19(13-12-17-9-6-14-22-17)18-10-4-5-11-20(18)23-15-16-7-2-1-3-8-16/h1-14H,15H2
• InChIKey: PUHDIQSOUMEZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)phenyl]-3-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)phenyl]-3-(furan-2-yl)prop-2-en-1-one
• Synonyms: 1-[2-(benzyloxy)phenyl]-3-(2-furyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00101645
• PubChem SID: 162070688
• PubChem CID: 5709248

CALCULATED PROPERTIES

• Acid pKa: 14.526666
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.517374
• LogD (pH = 7.4): 4.5173736
• Log P: 4.517374
• Molar Refractivity: 90.3437 cm^3
• Polarizability: 34.316235 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true