2-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}furan

• ChemBase ID: 83848
• Molecular Formular: C20H16O4
• Molecular Mass: 320.33864
• Monoisotopic Mass: 320.10485899
• SMILES: O1C(C1c1ccco1)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(C1OC1c1ccco1)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C20H16O4/c21-18(20-19(24-20)17-11-6-12-22-17)15-9-4-5-10-16(15)23-13-14-7-2-1-3-8-14/h1-12,19-20H,13H2
• InChIKey: UGUFOORZJBCFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}furan
• IUPAC Traditional name: 2-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}furan
• Synonyms: [2-(benzyloxy)phenyl][3-(2-furyl)oxiran-2-yl]methanone

Database IDs

• MDL Number: MFCD00180158
• PubChem SID: 162070965
• PubChem CID: 2781011

CALCULATED PROPERTIES

• Acid pKa: 13.867435
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8084917
• LogD (pH = 7.4): 3.8084917
• Log P: 3.8084917
• Molar Refractivity: 88.44 cm^3
• Polarizability: 34.42781 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true