2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol

C34H30F6O6 — CID 87519635

About 2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol

2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol (PubChem CID 87519635) has the molecular formula C34H30F6O6 and a molecular weight of 648.60 g/mol. Its IUPAC name is 2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol
• PubChem CID: 87519635
• Molecular Formula: C34H30F6O6
• Molecular Weight: 648.60 g/mol
• Exact Mass: 648.19
• IUPAC Name: 2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol
• SMILES: Oc1ccccc1C(c1ccc(OCC(O)COc2ccc(Cc3ccc(OCC4CO4)cc3)cc2)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C34H30F6O6/c35-33(36,37)32(34(38,39)40,30-3-1-2-4-31(30)42)24-9-15-28(16-10-24)44-19-25(41)18-43-26-11-5-22(6-12-26)17-23-7-13-27(14-8-23)45-20-29-21-46-29/h1-16,25,29,41-42H,17-21H2
• InChIKey: SGXJEUODZAZUKV-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.60
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol (CID 87519635) is 2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol.

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

The canonical SMILES for 2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol is Oc1ccccc1C(c1ccc(OCC(O)COc2ccc(Cc3ccc(OCC4CO4)cc3)cc2)cc1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol?

The InChIKey is SGXJEUODZAZUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F6O6/c35-33(36,37)32(34(38,39)40,30-3-1-2-4-31(30)42)24-9-15-28(16-10-24)44-19-25(41)18-43-26-11-5-22(6-12-26)17-23-7-13-27(14-8-23)45-20-29-21-46-29/h1-16,25,29,41-42H,17-21H2.

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

2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol has a molecular weight of 648.60 g/mol, XLogP of 6.99, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 87519635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).