1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane

C41H38F12O7 — CID 90899963

IUPAC1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
SMILESCC(c1ccc(OCC(O)COc2ccc(C(c3ccc(OCC4CO4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F.Cc1ccc(OCC2CO2)cc1
InChIInChI=1S/C31H26F12O5.C10H12O2/c1-26(28(32,33)34,29(35,36)37)18-2-8-22(9-3-18)45-14-21(44)15-46-23-10-4-19(5-11-23)27(30(38,39)40,31(41,42)43)20-6-12-24(13-7-20)47-16-25-17-48-25;1-8-2-4-9(5-3-8)11-6-10-7-12-10/h2-13,21,25,44H,14-17H2,1H3;2-5,10H,6-7H2,1H3
InChIKeyLFOIQUDSXZFZQM-UHFFFAOYSA-N
MW870.72 g/mol
LogP9.85
Rot. Bonds15

About 1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane

1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane (PubChem CID 90899963) has the molecular formula C41H38F12O7 and a molecular weight of 870.72 g/mol. Its IUPAC name is 1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane.

Molecular Properties

Compound Name1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
PubChem CID90899963
Molecular FormulaC41H38F12O7
Molecular Weight870.72 g/mol
Exact Mass870.24
IUPAC Name1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
SMILESCC(c1ccc(OCC(O)COc2ccc(C(c3ccc(OCC4CO4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F.Cc1ccc(OCC2CO2)cc1
InChIInChI=1S/C31H26F12O5.C10H12O2/c1-26(28(32,33)34,29(35,36)37)18-2-8-22(9-3-18)45-14-21(44)15-46-23-10-4-19(5-11-23)27(30(38,39)40,31(41,42)43)20-6-12-24(13-7-20)47-16-25-17-48-25;1-8-2-4-9(5-3-8)11-6-10-7-12-10/h2-13,21,25,44H,14-17H2,1H3;2-5,10H,6-7H2,1H3
InChIKeyLFOIQUDSXZFZQM-UHFFFAOYSA-N
XLogP9.85
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.72
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane?
The IUPAC name of 1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane (CID 90899963) is 1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane.
What is the SMILES notation for 1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane?
The canonical SMILES for 1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane is CC(c1ccc(OCC(O)COc2ccc(C(c3ccc(OCC4CO4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F.Cc1ccc(OCC2CO2)cc1.
What is the InChIKey of 1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane?
The InChIKey is LFOIQUDSXZFZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F12O5.C10H12O2/c1-26(28(32,33)34,29(35,36)37)18-2-8-22(9-3-18)45-14-21(44)15-46-23-10-4-19(5-11-23)27(30(38,39)40,31(41,42)43)20-6-12-24(13-7-20)47-16-25-17-48-25;1-8-2-4-9(5-3-8)11-6-10-7-12-10/h2-13,21,25,44H,14-17H2,1H3;2-5,10H,6-7H2,1H3.
What are the key properties of 1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane?
1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane has a molecular weight of 870.72 g/mol, XLogP of 9.85, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane is sourced from PubChem (CID 90899963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).