4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid

C13H6F4O4 — CID 165069523

IUPAC4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2c(F)c(F)c(O)c(F)c2F)cc1
InChIInChI=1S/C13H6F4O4/c14-7-9(16)12(10(17)8(15)11(7)18)21-6-3-1-5(2-4-6)13(19)20/h1-4,18H,(H,19,20)
InChIKeyJASUIVMTIBIABN-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.44
Rot. Bonds3

About 4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid

4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid (PubChem CID 165069523) has the molecular formula C13H6F4O4 and a molecular weight of 302.18 g/mol. Its IUPAC name is 4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid.

Molecular Properties

Compound Name4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid
PubChem CID165069523
Molecular FormulaC13H6F4O4
Molecular Weight302.18 g/mol
Exact Mass302.02
IUPAC Name4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2c(F)c(F)c(O)c(F)c2F)cc1
InChIInChI=1S/C13H6F4O4/c14-7-9(16)12(10(17)8(15)11(7)18)21-6-3-1-5(2-4-6)13(19)20/h1-4,18H,(H,19,20)
InChIKeyJASUIVMTIBIABN-UHFFFAOYSA-N
XLogP3.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid
CID 139971372
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid
CID 139971212
2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene
CID 158765392
4-phenoxybenzoic acid;hydrochloride
CID 70385625
benzene-1,3,5-tricarboxylic acid;2,3,4,5,6-pentafluorophenol
CID 158155753
4-(4-acetylphenoxy)benzoic acid
CID 60723234
1,2,4,5-tetrafluoro-3,6-diphenoxybenzene
CID 679714
4-(2,6-diphenylphenoxy)benzoic acid
CID 139330345
4-(2-benzoyl-6-hydroxyphenoxy)benzoic acid
CID 141069267
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
4-(4-fluorophenoxy)benzoic acid;pyridine
CID 139933963

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid?
The IUPAC name of 4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid (CID 165069523) is 4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid.
What is the SMILES notation for 4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid?
The canonical SMILES for 4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid is O=C(O)c1ccc(Oc2c(F)c(F)c(O)c(F)c2F)cc1.
What is the InChIKey of 4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid?
The InChIKey is JASUIVMTIBIABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4O4/c14-7-9(16)12(10(17)8(15)11(7)18)21-6-3-1-5(2-4-6)13(19)20/h1-4,18H,(H,19,20).
What are the key properties of 4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid?
4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid has a molecular weight of 302.18 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid is sourced from PubChem (CID 165069523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).