2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid

C10H8ClFO5 — CID 117411289

IUPAC2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid
SMILESCOc1cc(Cl)c(F)c(C(=O)C(=O)O)c1OC
InChIInChI=1S/C10H8ClFO5/c1-16-5-3-4(11)7(12)6(9(5)17-2)8(13)10(14)15/h3H,1-2H3,(H,14,15)
InChIKeyZHYFPQQXAXRSFR-UHFFFAOYSA-N
MW262.62 g/mol
LogP1.76
Rot. Bonds4

About 2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid

2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid (PubChem CID 117411289) has the molecular formula C10H8ClFO5 and a molecular weight of 262.62 g/mol. Its IUPAC name is 2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid
PubChem CID117411289
Molecular FormulaC10H8ClFO5
Molecular Weight262.62 g/mol
Exact Mass262.00
IUPAC Name2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid
SMILESCOc1cc(Cl)c(F)c(C(=O)C(=O)O)c1OC
InChIInChI=1S/C10H8ClFO5/c1-16-5-3-4(11)7(12)6(9(5)17-2)8(13)10(14)15/h3H,1-2H3,(H,14,15)
InChIKeyZHYFPQQXAXRSFR-UHFFFAOYSA-N
XLogP1.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.62
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-fluoro-5,6-dimethoxybenzoic acid
CID 117341260
5-chloro-2-fluoro-3,6-dimethoxybenzoic acid
CID 84797146
2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid
CID 117337071
2-(2-chloro-6-methoxyphenyl)-2-oxoacetic acid
CID 117305827
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117358565
2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid
CID 117328183
1-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)ethanone
CID 117311544
2-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-oxoacetic acid
CID 117333135
2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
CID 82296770
2-amino-1-(2-chloro-3-fluoro-5,6-dimethoxyphenyl)ethanone
CID 84706246
2-amino-1-(2-fluoro-3,5,6-trimethoxyphenyl)ethanone
CID 117359258
2-(3,5-dichloro-4-fluorophenyl)-2-oxoacetic acid
CID 117345896

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid (CID 117411289) is 2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid is COc1cc(Cl)c(F)c(C(=O)C(=O)O)c1OC.
What is the InChIKey of 2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid?
The InChIKey is ZHYFPQQXAXRSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO5/c1-16-5-3-4(11)7(12)6(9(5)17-2)8(13)10(14)15/h3H,1-2H3,(H,14,15).
What are the key properties of 2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid?
2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid has a molecular weight of 262.62 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117411289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).