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

C37H28F12O7 — CID 22899377

IUPAC1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESOC(COc1ccc(C(c2ccc(OC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1)COc1ccc(C(c2ccc(OC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C37H28F12O7/c38-34(39,40)32(35(41,42)43,23-5-13-28(14-6-23)55-30-19-53-30)21-1-9-26(10-2-21)51-17-25(50)18-52-27-11-3-22(4-12-27)33(36(44,45)46,37(47,48)49)24-7-15-29(16-8-24)56-31-20-54-31/h1-16,25,30-31,50H,17-20H2
InChIKeyBLBSNNFESRCXSC-UHFFFAOYSA-N
MW812.60 g/mol
LogP8.80
Rot. Bonds14

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

1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 22899377) has the molecular formula C37H28F12O7 and a molecular weight of 812.60 g/mol. Its IUPAC name is 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
PubChem CID22899377
Molecular FormulaC37H28F12O7
Molecular Weight812.60 g/mol
Exact Mass812.16
IUPAC Name1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESOC(COc1ccc(C(c2ccc(OC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1)COc1ccc(C(c2ccc(OC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C37H28F12O7/c38-34(39,40)32(35(41,42)43,23-5-13-28(14-6-23)55-30-19-53-30)21-1-9-26(10-2-21)51-17-25(50)18-52-27-11-3-22(4-12-27)33(36(44,45)46,37(47,48)49)24-7-15-29(16-8-24)56-31-20-54-31/h1-16,25,30-31,50H,17-20H2
InChIKeyBLBSNNFESRCXSC-UHFFFAOYSA-N
XLogP8.80
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.60
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-yloxy)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-yloxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 22899377) is 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-yloxy)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-yloxy)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-yloxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is OC(COc1ccc(C(c2ccc(OC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1)COc1ccc(C(c2ccc(OC3CO3)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-yloxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is BLBSNNFESRCXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F12O7/c38-34(39,40)32(35(41,42)43,23-5-13-28(14-6-23)55-30-19-53-30)21-1-9-26(10-2-21)51-17-25(50)18-52-27-11-3-22(4-12-27)33(36(44,45)46,37(47,48)49)24-7-15-29(16-8-24)56-31-20-54-31/h1-16,25,30-31,50H,17-20H2.
What are the key properties of 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 812.60 g/mol, XLogP of 8.80, 14 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-yloxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 22899377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).