2-{3-[2-(benzyloxy)-5-methoxybenzoyl]oxiran-2-yl}-1-benzofuran

• ChemBase ID: 181668
• Molecular Formular: C25H20O5
• Molecular Mass: 400.4233
• Monoisotopic Mass: 400.13107374
• SMILES: C1(C(O1)c1oc2c(c1)cccc2)C(=O)c1c(OCc2ccccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)C1OC1c1cc2c(o1)cccc2)OCc1ccccc1
• InChI: InChI=1S/C25H20O5/c1-27-18-11-12-21(28-15-16-7-3-2-4-8-16)19(14-18)23(26)25-24(30-25)22-13-17-9-5-6-10-20(17)29-22/h2-14,24-25H,15H2,1H3
• InChIKey: AYYGMWCLPFVXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(benzyloxy)-5-methoxybenzoyl]oxiran-2-yl}-1-benzofuran
• IUPAC Traditional name: 2-{3-[2-(benzyloxy)-5-methoxybenzoyl]oxiran-2-yl}-1-benzofuran

Database IDs

• PubChem SID: 164237578
• PubChem CID: 4371723

CALCULATED PROPERTIES

• Acid pKa: 13.591273
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.669698
• LogD (pH = 7.4): 4.669698
• Log P: 4.669698
• Molar Refractivity: 111.2309 cm^3
• Polarizability: 44.462894 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds