2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid

C11H7FN2O3 — CID 117339835

IUPAC2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C11H7FN2O3/c12-8-5-7(10(15)11(16)17)1-2-9(8)14-4-3-13-6-14/h1-6H,(H,16,17)
InChIKeyXJJAJKNYERKCHJ-UHFFFAOYSA-N
MW234.19 g/mol
LogP1.28
Rot. Bonds3

About 2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid

2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid (PubChem CID 117339835) has the molecular formula C11H7FN2O3 and a molecular weight of 234.19 g/mol. Its IUPAC name is 2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid
PubChem CID117339835
Molecular FormulaC11H7FN2O3
Molecular Weight234.19 g/mol
Exact Mass234.04
IUPAC Name2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C11H7FN2O3/c12-8-5-7(10(15)11(16)17)1-2-9(8)14-4-3-13-6-14/h1-6H,(H,16,17)
InChIKeyXJJAJKNYERKCHJ-UHFFFAOYSA-N
XLogP1.28
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 51.28
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-(3-fluoro-4-imidazol-1-ylphenyl)-2-hydroxyacetic acid
CID 117344197
3-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 66960769
3-fluoro-4-imidazol-1-ylbenzenesulfinic acid
CID 68530217
3-fluoro-4-imidazol-1-yl-N-(3-methylbenzimidazol-5-yl)benzamide
CID 166387467
1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117404498
ethane;1-(2-fluoro-4-methylphenyl)imidazole
CID 143815689
3,5-difluoro-4-imidazol-1-ylbenzoic acid
CID 63078087
3-ethyl-4-imidazol-1-ylbenzoic acid
CID 84681695
(5-fluoro-2-imidazol-1-ylphenyl)-phenylmethanone
CID 21497380
4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509822
4-acetamido-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]benzamide
CID 60584832
3-amino-4-imidazol-1-ylbenzamide
CID 43448488

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid (CID 117339835) is 2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid is O=C(O)C(=O)c1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid?
The InChIKey is XJJAJKNYERKCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O3/c12-8-5-7(10(15)11(16)17)1-2-9(8)14-4-3-13-6-14/h1-6H,(H,16,17).
What are the key properties of 2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid?
2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid has a molecular weight of 234.19 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117339835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).