4-[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 87520446

IUPAC4-[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
SMILESOc1ccc(C(c2ccc(OCC(O)COc3ccc(Cc4ccc(OCC5CO5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C34H30F6O6/c35-33(36,37)32(34(38,39)40,24-5-9-26(41)10-6-24)25-7-15-30(16-8-25)44-19-27(42)18-43-28-11-1-22(2-12-28)17-23-3-13-29(14-4-23)45-20-31-21-46-31/h1-16,27,31,41-42H,17-21H2
InChIKeyQRZSSHWGMHSDRV-UHFFFAOYSA-N
MW648.60 g/mol
LogP6.99
Rot. Bonds13

About 4-[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

4-[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 87520446) has the molecular formula C34H30F6O6 and a molecular weight of 648.60 g/mol. Its IUPAC name is 4-[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 Name4-[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 CID87520446
Molecular FormulaC34H30F6O6
Molecular Weight648.60 g/mol
Exact Mass648.19
IUPAC Name4-[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
SMILESOc1ccc(C(c2ccc(OCC(O)COc3ccc(Cc4ccc(OCC5CO5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C34H30F6O6/c35-33(36,37)32(34(38,39)40,24-5-9-26(41)10-6-24)25-7-15-30(16-8-25)44-19-27(42)18-43-28-11-1-22(2-12-28)17-23-3-13-29(14-4-23)45-20-31-21-46-31/h1-16,27,31,41-42H,17-21H2
InChIKeyQRZSSHWGMHSDRV-UHFFFAOYSA-N
XLogP6.99
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.60
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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 4-[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 87520446) is 4-[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 4-[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 4-[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 Oc1ccc(C(c2ccc(OCC(O)COc3ccc(Cc4ccc(OCC5CO5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[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 QRZSSHWGMHSDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F6O6/c35-33(36,37)32(34(38,39)40,24-5-9-26(41)10-6-24)25-7-15-30(16-8-25)44-19-27(42)18-43-28-11-1-22(2-12-28)17-23-3-13-29(14-4-23)45-20-31-21-46-31/h1-16,27,31,41-42H,17-21H2.
What are the key properties of 4-[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?
4-[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 4-[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 87520446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).