2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol

C40H38F12O7 — CID 20661071

IUPAC2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol
SMILESCOCCOc1ccc(C(c2ccc(CCOC(O)COc3ccc(C(c4ccc(OCCOC)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C40H38F12O7/c1-54-21-23-56-31-13-7-28(8-14-31)35(37(41,42)43,38(44,45)46)27-5-3-26(4-6-27)19-20-58-34(53)25-59-33-17-11-30(12-18-33)36(39(47,48)49,40(50,51)52)29-9-15-32(16-10-29)57-24-22-55-2/h3-18,34,53H,19-25H2,1-2H3
InChIKeyLTWYMRSVRLVHTA-UHFFFAOYSA-N
MW858.71 g/mol
LogP9.51
Rot. Bonds19

About 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol

2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol (PubChem CID 20661071) has the molecular formula C40H38F12O7 and a molecular weight of 858.71 g/mol. Its IUPAC name is 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol
PubChem CID20661071
Molecular FormulaC40H38F12O7
Molecular Weight858.71 g/mol
Exact Mass858.24
IUPAC Name2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol
SMILESCOCCOc1ccc(C(c2ccc(CCOC(O)COc3ccc(C(c4ccc(OCCOC)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C40H38F12O7/c1-54-21-23-56-31-13-7-28(8-14-31)35(37(41,42)43,38(44,45)46)27-5-3-26(4-6-27)19-20-58-34(53)25-59-33-17-11-30(12-18-33)36(39(47,48)49,40(50,51)52)29-9-15-32(16-10-29)57-24-22-55-2/h3-18,34,53H,19-25H2,1-2H3
InChIKeyLTWYMRSVRLVHTA-UHFFFAOYSA-N
XLogP9.51
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.71
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol?
The IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol (CID 20661071) is 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol.
What is the SMILES notation for 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol?
The canonical SMILES for 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol is COCCOc1ccc(C(c2ccc(CCOC(O)COc3ccc(C(c4ccc(OCCOC)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 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol?
The InChIKey is LTWYMRSVRLVHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F12O7/c1-54-21-23-56-31-13-7-28(8-14-31)35(37(41,42)43,38(44,45)46)27-5-3-26(4-6-27)19-20-58-34(53)25-59-33-17-11-30(12-18-33)36(39(47,48)49,40(50,51)52)29-9-15-32(16-10-29)57-24-22-55-2/h3-18,34,53H,19-25H2,1-2H3.
What are the key properties of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol?
2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol has a molecular weight of 858.71 g/mol, XLogP of 9.51, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]-1-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenyl]ethoxy]ethanol is sourced from PubChem (CID 20661071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).