1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C39H32F12O7 — CID 22946632

About 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 22946632) has the molecular formula C39H32F12O7 and a molecular weight of 840.65 g/mol. Its IUPAC name is 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• PubChem CID: 22946632
• Molecular Formula: C39H32F12O7
• Molecular Weight: 840.65 g/mol
• Exact Mass: 840.20
• IUPAC Name: 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• SMILES: OC(COc1ccc(C(c2ccc(OCC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1)COc1ccc(C(c2ccc(OCC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C39H32F12O7/c40-36(41,42)34(37(43,44)45,25-5-13-30(14-6-25)55-19-32-21-57-32)23-1-9-28(10-2-23)53-17-27(52)18-54-29-11-3-24(4-12-29)35(38(46,47)48,39(49,50)51)26-7-15-31(16-8-26)56-20-33-22-58-33/h1-16,27,32-33,52H,17-22H2
• InChIKey: KXEKGVMCILQIIQ-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 82.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.65
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 22946632) is 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is OC(COc1ccc(C(c2ccc(OCC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1)COc1ccc(C(c2ccc(OCC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The InChIKey is KXEKGVMCILQIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F12O7/c40-36(41,42)34(37(43,44)45,25-5-13-30(14-6-25)55-19-32-21-57-32)23-1-9-28(10-2-23)53-17-27(52)18-54-29-11-3-24(4-12-29)35(38(46,47)48,39(49,50)51)26-7-15-31(16-8-26)56-20-33-22-58-33/h1-16,27,32-33,52H,17-22H2.

What are the key properties of 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 840.65 g/mol, XLogP of 8.88, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 22946632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).