2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid

C9H6ClFO4 — CID 117337074

IUPAC2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid
SMILESCc1c(Cl)cc(F)c(O)c1C(=O)C(=O)O
InChIInChI=1S/C9H6ClFO4/c1-3-4(10)2-5(11)7(12)6(3)8(13)9(14)15/h2,12H,1H3,(H,14,15)
InChIKeyCHRZIIGQHLVCPH-UHFFFAOYSA-N
MW232.59 g/mol
LogP1.76
Rot. Bonds2

About 2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid

2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid (PubChem CID 117337074) has the molecular formula C9H6ClFO4 and a molecular weight of 232.59 g/mol. Its IUPAC name is 2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid
PubChem CID117337074
Molecular FormulaC9H6ClFO4
Molecular Weight232.59 g/mol
Exact Mass231.99
IUPAC Name2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid
SMILESCc1c(Cl)cc(F)c(O)c1C(=O)C(=O)O
InChIInChI=1S/C9H6ClFO4/c1-3-4(10)2-5(11)7(12)6(3)8(13)9(14)15/h2,12H,1H3,(H,14,15)
InChIKeyCHRZIIGQHLVCPH-UHFFFAOYSA-N
XLogP1.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.59
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117329357
2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
CID 117394923
1-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-(methylamino)ethanone
CID 84695079
2-(5-chloro-2,3-difluoro-6-hydroxyphenyl)-2-oxoacetic acid
CID 117345701
2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid
CID 117450954
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117358565
2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358406
1-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117363584
3-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 84696203
2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid
CID 117411589

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid (CID 117337074) is 2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid is Cc1c(Cl)cc(F)c(O)c1C(=O)C(=O)O.
What is the InChIKey of 2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid?
The InChIKey is CHRZIIGQHLVCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO4/c1-3-4(10)2-5(11)7(12)6(3)8(13)9(14)15/h2,12H,1H3,(H,14,15).
What are the key properties of 2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid?
2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid has a molecular weight of 232.59 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117337074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).