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

C39H36F12O7 — CID 90887096

IUPAC1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(O)COc1ccc(C(c2ccc(OCC(O)COc3ccc(C(c4ccc(OC(C)CO)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C39H36F12O7/c1-23(53)20-55-30-11-3-25(4-12-30)34(36(40,41)42,37(43,44)45)26-5-13-31(14-6-26)56-21-29(54)22-57-32-15-7-27(8-16-32)35(38(46,47)48,39(49,50)51)28-9-17-33(18-10-28)58-24(2)19-52/h3-18,23-24,29,52-54H,19-22H2,1-2H3
InChIKeyNSJMLUKSEQJNKW-UHFFFAOYSA-N
MW844.69 g/mol
LogP8.85
Rot. Bonds16

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

1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 90887096) has the molecular formula C39H36F12O7 and a molecular weight of 844.69 g/mol. Its IUPAC name is 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
PubChem CID90887096
Molecular FormulaC39H36F12O7
Molecular Weight844.69 g/mol
Exact Mass844.23
IUPAC Name1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(O)COc1ccc(C(c2ccc(OCC(O)COc3ccc(C(c4ccc(OC(C)CO)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C39H36F12O7/c1-23(53)20-55-30-11-3-25(4-12-30)34(36(40,41)42,37(43,44)45)26-5-13-31(14-6-26)56-21-29(54)22-57-32-15-7-27(8-16-32)35(38(46,47)48,39(49,50)51)28-9-17-33(18-10-28)58-24(2)19-52/h3-18,23-24,29,52-54H,19-22H2,1-2H3
InChIKeyNSJMLUKSEQJNKW-UHFFFAOYSA-N
XLogP8.85
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.69
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol 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-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 90887096) is 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(O)COc1ccc(C(c2ccc(OCC(O)COc3ccc(C(c4ccc(OC(C)CO)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-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is NSJMLUKSEQJNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F12O7/c1-23(53)20-55-30-11-3-25(4-12-30)34(36(40,41)42,37(43,44)45)26-5-13-31(14-6-26)56-21-29(54)22-57-32-15-7-27(8-16-32)35(38(46,47)48,39(49,50)51)28-9-17-33(18-10-28)58-24(2)19-52/h3-18,23-24,29,52-54H,19-22H2,1-2H3.
What are the key properties of 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 844.69 g/mol, XLogP of 8.85, 16 rotatable bonds, 3 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-[4-(1-hydroxypropan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 90887096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).