2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid

C10H9FO5 — CID 117328183

IUPAC2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid
SMILESCOc1ccc(C(=O)C(=O)O)c(F)c1OC
InChIInChI=1S/C10H9FO5/c1-15-6-4-3-5(8(12)10(13)14)7(11)9(6)16-2/h3-4H,1-2H3,(H,13,14)
InChIKeyAPYLMDWPLKLHGC-UHFFFAOYSA-N
MW228.17 g/mol
LogP1.11
Rot. Bonds4

About 2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid

2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid (PubChem CID 117328183) has the molecular formula C10H9FO5 and a molecular weight of 228.17 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid
PubChem CID117328183
Molecular FormulaC10H9FO5
Molecular Weight228.17 g/mol
Exact Mass228.04
IUPAC Name2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid
SMILESCOc1ccc(C(=O)C(=O)O)c(F)c1OC
InChIInChI=1S/C10H9FO5/c1-15-6-4-3-5(8(12)10(13)14)7(11)9(6)16-2/h3-4H,1-2H3,(H,13,14)
InChIKeyAPYLMDWPLKLHGC-UHFFFAOYSA-N
XLogP1.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 51.11
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

2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117304898
2-fluoro-3,4-dimethoxybenzoyl chloride
CID 130787078
2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117393851
2-(4-ethoxy-2,3-difluorophenyl)-2-oxoacetic acid
CID 117331897
2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid
CID 89488231
2-(2-fluoro-5-hydroxy-3-methoxyphenyl)-2-oxoacetic acid
CID 18444784
1,2-difluoro-3,4-dimethoxybenzene
CID 67100030
(Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
CID 83955702
(4-fluorophenyl)-(2,3,4-trimethoxyphenyl)methanone
CID 43588922
2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid
CID 117411289
2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid
CID 117331891
2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid
CID 117469922

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid (CID 117328183) is 2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid is COc1ccc(C(=O)C(=O)O)c(F)c1OC.
What is the InChIKey of 2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid?
The InChIKey is APYLMDWPLKLHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO5/c1-15-6-4-3-5(8(12)10(13)14)7(11)9(6)16-2/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid?
2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid has a molecular weight of 228.17 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117328183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).