2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid

C10H7FO6 — CID 117356880

IUPAC2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid
SMILESCOC(=O)c1cc(C(=O)C(=O)O)cc(F)c1O
InChIInChI=1S/C10H7FO6/c1-17-10(16)5-2-4(7(12)9(14)15)3-6(11)8(5)13/h2-3,13H,1H3,(H,14,15)
InChIKeyGHECBKSIMBMFOM-UHFFFAOYSA-N
MW242.16 g/mol
LogP0.59
Rot. Bonds3

About 2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid

2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid (PubChem CID 117356880) has the molecular formula C10H7FO6 and a molecular weight of 242.16 g/mol. Its IUPAC name is 2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid
PubChem CID117356880
Molecular FormulaC10H7FO6
Molecular Weight242.16 g/mol
Exact Mass242.02
IUPAC Name2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid
SMILESCOC(=O)c1cc(C(=O)C(=O)O)cc(F)c1O
InChIInChI=1S/C10H7FO6/c1-17-10(16)5-2-4(7(12)9(14)15)3-6(11)8(5)13/h2-3,13H,1H3,(H,14,15)
InChIKeyGHECBKSIMBMFOM-UHFFFAOYSA-N
XLogP0.59
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 3-fluoro-2-hydroxy-5-(2-hydroxypropan-2-yl)benzoate
CID 117328495
2-(3-fluoro-5-hydroxy-4-methoxyphenyl)-2-oxoacetic acid
CID 117304900
1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid
CID 117423995
3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid
CID 117395773
methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
CID 169225514
2-(4-fluoro-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 175964805
4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid
CID 117430629
methyl 3-cyano-5-fluoro-2-hydroxybenzoate
CID 130951356
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 5-(5-amino-1,2-oxazol-3-yl)-3-fluoro-2-hydroxybenzoate
CID 136942210
methyl 5-(3-amino-1,2-oxazol-5-yl)-3-fluoro-2-hydroxybenzoate
CID 136942213

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid (CID 117356880) is 2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid is COC(=O)c1cc(C(=O)C(=O)O)cc(F)c1O.
What is the InChIKey of 2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid?
The InChIKey is GHECBKSIMBMFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO6/c1-17-10(16)5-2-4(7(12)9(14)15)3-6(11)8(5)13/h2-3,13H,1H3,(H,14,15).
What are the key properties of 2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid?
2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid has a molecular weight of 242.16 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117356880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).