2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid

C20H18F6O5 — CID 141137441

IUPAC2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCCOc2cccc(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18F6O5/c21-19(22,23)18(29,20(24,25)26)14-3-1-4-16(12-14)31-10-2-9-30-15-7-5-13(6-8-15)11-17(27)28/h1,3-8,12,29H,2,9-11H2,(H,27,28)
InChIKeyMRXLOJVUUDFNIW-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.47
Rot. Bonds9

About 2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid

2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid (PubChem CID 141137441) has the molecular formula C20H18F6O5 and a molecular weight of 452.35 g/mol. Its IUPAC name is 2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid
PubChem CID141137441
Molecular FormulaC20H18F6O5
Molecular Weight452.35 g/mol
Exact Mass452.11
IUPAC Name2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCCOc2cccc(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18F6O5/c21-19(22,23)18(29,20(24,25)26)14-3-1-4-16(12-14)31-10-2-9-30-15-7-5-13(6-8-15)11-17(27)28/h1,3-8,12,29H,2,9-11H2,(H,27,28)
InChIKeyMRXLOJVUUDFNIW-UHFFFAOYSA-N
XLogP4.47
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid
CID 11619007
ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid
CID 142194124
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid
CID 61492419
2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
CID 79361796
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
2-cyclopropyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid;ethane
CID 142194055
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
CID 175656623
2-[4-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693365
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid (CID 141137441) is 2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCCCOc2cccc(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid?
The InChIKey is MRXLOJVUUDFNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O5/c21-19(22,23)18(29,20(24,25)26)14-3-1-4-16(12-14)31-10-2-9-30-15-7-5-13(6-8-15)11-17(27)28/h1,3-8,12,29H,2,9-11H2,(H,27,28).
What are the key properties of 2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid?
2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid has a molecular weight of 452.35 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid is sourced from PubChem (CID 141137441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).