2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid

C9H6ClFO4 — CID 117337071

IUPAC2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid
SMILESCOc1c(Cl)cc(F)cc1C(=O)C(=O)O
InChIInChI=1S/C9H6ClFO4/c1-15-8-5(7(12)9(13)14)2-4(11)3-6(8)10/h2-3H,1H3,(H,13,14)
InChIKeyOGBQWFUPTDSIBH-UHFFFAOYSA-N
MW232.59 g/mol
LogP1.75
Rot. Bonds3

About 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid

2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid (PubChem CID 117337071) has the molecular formula C9H6ClFO4 and a molecular weight of 232.59 g/mol. Its IUPAC name is 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid
PubChem CID117337071
Molecular FormulaC9H6ClFO4
Molecular Weight232.59 g/mol
Exact Mass231.99
IUPAC Name2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid
SMILESCOc1c(Cl)cc(F)cc1C(=O)C(=O)O
InChIInChI=1S/C9H6ClFO4/c1-15-8-5(7(12)9(13)14)2-4(11)3-6(8)10/h2-3H,1H3,(H,13,14)
InChIKeyOGBQWFUPTDSIBH-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.59
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
CID 82296770
2-chloro-1-(3-chloro-5-fluoro-2-methoxyphenyl)ethanone
CID 171007194
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid
CID 117400181
3-amino-1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-one
CID 84794927
2-(2-chloro-5-fluorophenyl)-2-oxoacetic acid
CID 117291128
(R)-N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 165030211
2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid
CID 117411289
2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)-2-oxoacetic acid
CID 117388271
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 117454085
2-(2-ethyl-5-fluoro-3-methoxyphenyl)-2-oxoacetic acid
CID 117324853
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid (CID 117337071) is 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid is COc1c(Cl)cc(F)cc1C(=O)C(=O)O.
What is the InChIKey of 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid?
The InChIKey is OGBQWFUPTDSIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO4/c1-15-8-5(7(12)9(13)14)2-4(11)3-6(8)10/h2-3H,1H3,(H,13,14).
What are the key properties of 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid?
2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid has a molecular weight of 232.59 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117337071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).