4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid

C26H10F8O6 — CID 139971372

IUPAC4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(F)c(Oc4ccc(C(=O)O)cc4)c3F)c(F)c2F)cc1
InChIInChI=1S/C26H10F8O6/c27-15-14(18(30)23(22(34)19(15)31)39-11-5-1-9(2-6-11)25(35)36)13-16(28)20(32)24(21(33)17(13)29)40-12-7-3-10(4-8-12)26(37)38/h1-8H,(H,35,36)(H,37,38)
InChIKeySMQZDOIUPCVGKI-UHFFFAOYSA-N
MW570.34 g/mol
LogP7.45
Rot. Bonds7

About 4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid

4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid (PubChem CID 139971372) has the molecular formula C26H10F8O6 and a molecular weight of 570.34 g/mol. Its IUPAC name is 4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid
PubChem CID139971372
Molecular FormulaC26H10F8O6
Molecular Weight570.34 g/mol
Exact Mass570.03
IUPAC Name4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(F)c(Oc4ccc(C(=O)O)cc4)c3F)c(F)c2F)cc1
InChIInChI=1S/C26H10F8O6/c27-15-14(18(30)23(22(34)19(15)31)39-11-5-1-9(2-6-11)25(35)36)13-16(28)20(32)24(21(33)17(13)29)40-12-7-3-10(4-8-12)26(37)38/h1-8H,(H,35,36)(H,37,38)
InChIKeySMQZDOIUPCVGKI-UHFFFAOYSA-N
XLogP7.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.34
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid
CID 165069523
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
(4-methoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]methanone
CID 58690167
4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid
CID 139971212
1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine
CID 138724935
1,2,3,4,5-pentafluoro-6-(4-fluorophenoxy)benzene
CID 54083625
4-phenoxybenzoic acid;hydrochloride
CID 70385625
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
1-(4-bromophenoxy)-2,3,4,5,6-pentafluorobenzene
CID 29052620
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid?
The IUPAC name of 4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid (CID 139971372) is 4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid.
What is the SMILES notation for 4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid?
The canonical SMILES for 4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid is O=C(O)c1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(F)c(Oc4ccc(C(=O)O)cc4)c3F)c(F)c2F)cc1.
What is the InChIKey of 4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid?
The InChIKey is SMQZDOIUPCVGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10F8O6/c27-15-14(18(30)23(22(34)19(15)31)39-11-5-1-9(2-6-11)25(35)36)13-16(28)20(32)24(21(33)17(13)29)40-12-7-3-10(4-8-12)26(37)38/h1-8H,(H,35,36)(H,37,38).
What are the key properties of 4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid?
4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid has a molecular weight of 570.34 g/mol, XLogP of 7.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid is sourced from PubChem (CID 139971372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).