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

• ChemBase ID: 181963
• Molecular Formular: C24H17BrO4
• Molecular Mass: 449.29338
• Monoisotopic Mass: 448.03102102
• SMILES: C1(C(O1)c1oc2c(c1)cccc2)C(=O)c1c(OCc2ccccc2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)C1OC1c1cc2c(o1)cccc2)OCc1ccccc1
• InChI: InChI=1S/C24H17BrO4/c25-17-10-11-20(27-14-15-6-2-1-3-7-15)18(13-17)22(26)24-23(29-24)21-12-16-8-4-5-9-19(16)28-21/h1-13,23-24H,14H2
• InChIKey: QHMHFCVYDZWXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237873
• PubChem CID: 3736760

CALCULATED PROPERTIES

• Acid pKa: 13.62788
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5961223
• LogD (pH = 7.4): 5.5961223
• Log P: 5.5961223
• Molar Refractivity: 112.3905 cm^3
• Polarizability: 44.618828 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds