2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid

C14H6Cl5FO3 — CID 134615427

IUPAC2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cc(F)ccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H6Cl5FO3/c15-8-7(9(16)11(18)12(19)10(8)17)5-2-1-4(20)3-6(5)13(21)14(22)23/h1-3,13,21H,(H,22,23)
InChIKeyZUKIJDLSOJDPMI-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.88
Rot. Bonds3

About 2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid

2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134615427) has the molecular formula C14H6Cl5FO3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid
PubChem CID134615427
Molecular FormulaC14H6Cl5FO3
Molecular Weight418.46 g/mol
Exact Mass415.87
IUPAC Name2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cc(F)ccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H6Cl5FO3/c15-8-7(9(16)11(18)12(19)10(8)17)5-2-1-4(20)3-6(5)13(21)14(22)23/h1-3,13,21H,(H,22,23)
InChIKeyZUKIJDLSOJDPMI-UHFFFAOYSA-N
XLogP5.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[2-(2,3-dichlorophenyl)-5-fluorophenyl]-2-hydroxyacetic acid
CID 134633770
2-[2-(3,4-dichlorophenyl)-5-fluorophenyl]-2-hydroxyacetic acid
CID 134633823
2-[5-chloro-2-(2,3,5-trichlorophenyl)phenyl]-2-hydroxyacetic acid
CID 134633845
2-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117314960
(2-chloro-5-fluorophenyl)methanediol
CID 71441110
2-(4-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117280331
2-(3-chloro-5-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 117311528
(2R)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131387020
2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-hydroxyacetic acid
CID 117350296
2-(2,3-dichloro-4-fluorophenyl)-2-hydroxyacetic acid
CID 119001488
2-[2-chloro-5-(2,3,6-trichlorophenyl)phenyl]-2-hydroxyacetic acid
CID 134633847
bis((2R)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid);bis((2S)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid)
CID 139124387

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid (CID 134615427) is 2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1cc(F)ccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is ZUKIJDLSOJDPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl5FO3/c15-8-7(9(16)11(18)12(19)10(8)17)5-2-1-4(20)3-6(5)13(21)14(22)23/h1-3,13,21H,(H,22,23).
What are the key properties of 2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid?
2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 418.46 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134615427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).