2-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl](2H6)propan-2-yl}phenoxymethyl)oxirane

• ChemBase ID: 162297
• Molecular Formular: C21H24O4
• Molecular Mass: 340.41286
• Monoisotopic Mass: 340.16745925
• SMILES: c1(C(c2ccc(cc2)OCC2OC2)(C)C)ccc(cc1)OCC1CO1
• Canonical SMILES: CC(c1ccc(cc1)OCC1OC1)(c1ccc(cc1)OCC1OC1)C
• InChI: InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
• InChIKey: LCFVJGUPQDGYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl](^2H₆)propan-2-yl}phenoxymethyl)oxirane
• IUPAC Traditional name: 2-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl](^2H₆)propan-2-yl}phenoxymethyl)oxirane
• Synonyms: 2,2'-[Methylenebis(phenyleneoxymethylene)]bis-oxirane-d6; Bis[(2,3-epoxypropoxy)phenyl]-methane-d6; Bisphenol A-d6 Diglycidyl Ether

Database IDs

• CAS Number: 1346600-09-6
• PubChem SID: 162256432
• PubChem CID: 71314074

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0192966
• LogD (pH = 7.4): 4.0192966
• Log P: 4.0192966
• Molar Refractivity: 105.7291 cm^3
• Polarizability: 37.69454 Å^3
• Polar Surface Area: 43.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B519502

Labelled Bisphenol A derivative. A PPARγ antagonist; exhibits estrogenic activity.

REFERENCES

• Krishnan, A.V., et al.: Endocrinology, 132, 2279 (1993)
• Steinmetz, R., et al.: Trends Endocrinol. Metab., 9, 124 (1993)
• Petersen, H., et al.: Eur. Food Res. Technol., 216, 355 (1993)