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

C42H40F12O5 — CID 130287479

IUPAC1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)c1ccc(C(c2ccc(OCC(O)COC(C)(C)c3ccc(C(c4ccc(OCC5CO5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C42H40F12O5/c1-25(2)26-5-7-28(8-6-26)37(39(43,44)45,40(46,47)48)30-13-17-33(18-14-30)56-21-32(55)22-59-36(3,4)27-9-11-29(12-10-27)38(41(49,50)51,42(52,53)54)31-15-19-34(20-16-31)57-23-35-24-58-35/h5-20,25,32,35,55H,21-24H2,1-4H3
InChIKeyZZNOHFZNTRNDIS-UHFFFAOYSA-N
MW852.75 g/mol
LogP11.10
Rot. Bonds15

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

1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol (PubChem CID 130287479) has the molecular formula C42H40F12O5 and a molecular weight of 852.75 g/mol. Its IUPAC name is 1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol
PubChem CID130287479
Molecular FormulaC42H40F12O5
Molecular Weight852.75 g/mol
Exact Mass852.27
IUPAC Name1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)c1ccc(C(c2ccc(OCC(O)COC(C)(C)c3ccc(C(c4ccc(OCC5CO5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C42H40F12O5/c1-25(2)26-5-7-28(8-6-26)37(39(43,44)45,40(46,47)48)30-13-17-33(18-14-30)56-21-32(55)22-59-36(3,4)27-9-11-29(12-10-27)38(41(49,50)51,42(52,53)54)31-15-19-34(20-16-31)57-23-35-24-58-35/h5-20,25,32,35,55H,21-24H2,1-4H3
InChIKeyZZNOHFZNTRNDIS-UHFFFAOYSA-N
XLogP11.10
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.75
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol (CID 130287479) is 1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol is CC(C)c1ccc(C(c2ccc(OCC(O)COC(C)(C)c3ccc(C(c4ccc(OCC5CO5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is ZZNOHFZNTRNDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F12O5/c1-25(2)26-5-7-28(8-6-26)37(39(43,44)45,40(46,47)48)30-13-17-33(18-14-30)56-21-32(55)22-59-36(3,4)27-9-11-29(12-10-27)38(41(49,50)51,42(52,53)54)31-15-19-34(20-16-31)57-23-35-24-58-35/h5-20,25,32,35,55H,21-24H2,1-4H3.
What are the key properties of 1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol?
1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 852.75 g/mol, XLogP of 11.10, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 130287479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).