2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol

C23H26F6O4 — CID 139707349

IUPAC2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol
SMILESCCc1cc(C(c2ccc(OCCO)c(CC)c2)(C(F)(F)F)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C23H26F6O4/c1-3-15-13-17(5-7-19(15)32-11-9-30)21(22(24,25)26,23(27,28)29)18-6-8-20(33-12-10-31)16(4-2)14-18/h5-8,13-14,30-31H,3-4,9-12H2,1-2H3
InChIKeyVINKFELKPWMEJN-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.96
Rot. Bonds10

About 2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol

2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol (PubChem CID 139707349) has the molecular formula C23H26F6O4 and a molecular weight of 480.45 g/mol. Its IUPAC name is 2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol
PubChem CID139707349
Molecular FormulaC23H26F6O4
Molecular Weight480.45 g/mol
Exact Mass480.17
IUPAC Name2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol
SMILESCCc1cc(C(c2ccc(OCCO)c(CC)c2)(C(F)(F)F)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C23H26F6O4/c1-3-15-13-17(5-7-19(15)32-11-9-30)21(22(24,25)26,23(27,28)29)18-6-8-20(33-12-10-31)16(4-2)14-18/h5-8,13-14,30-31H,3-4,9-12H2,1-2H3
InChIKeyVINKFELKPWMEJN-UHFFFAOYSA-N
XLogP4.96
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol?
The IUPAC name of 2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol (CID 139707349) is 2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol?
The canonical SMILES for 2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol is CCc1cc(C(c2ccc(OCCO)c(CC)c2)(C(F)(F)F)C(F)(F)F)ccc1OCCO.
What is the InChIKey of 2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol?
The InChIKey is VINKFELKPWMEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6O4/c1-3-15-13-17(5-7-19(15)32-11-9-30)21(22(24,25)26,23(27,28)29)18-6-8-20(33-12-10-31)16(4-2)14-18/h5-8,13-14,30-31H,3-4,9-12H2,1-2H3.
What are the key properties of 2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol?
2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol has a molecular weight of 480.45 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol is sourced from PubChem (CID 139707349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).