2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid

C12H11FN2O3 — CID 146037723

IUPAC2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1C=CN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C12H11FN2O3/c13-10-3-1-9(2-4-10)7-14-5-6-15(8-14)11(16)12(17)18/h1-6H,7-8H2,(H,17,18)
InChIKeyPPFQIRPLPWHVHI-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.98
Rot. Bonds2

About 2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid

2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid (PubChem CID 146037723) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid
PubChem CID146037723
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1C=CN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C12H11FN2O3/c13-10-3-1-9(2-4-10)7-14-5-6-15(8-14)11(16)12(17)18/h1-6H,7-8H2,(H,17,18)
InChIKeyPPFQIRPLPWHVHI-UHFFFAOYSA-N
XLogP0.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.98
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-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 3749771
[3-(4-Fluorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 5076480
2-[3-(2-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 2767606
2-(3-Benzyl-2-oxoimidazolidin-1-yl)acetic acid
CID 3238717
[3-(2-Fluorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 4169044
2-(3-Benzyl-2,4,5-trioxoimidazolidin-1-yl)acetic acid
CID 2767607
2-[3-[(4-Fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10540677
Methyl 1-(4-fluorobenzyl)-1h-imidazole-3-carboxylate
CID 146037717
3-[(4-Fluorophenyl)methyl]-5-hydroxy-1-methylpyrimidine-2,4-dione
CID 58122381
1-[(2-Fluorophenyl)methyl]-4-hydroxy-3-methylimidazol-2-one
CID 90917778
1-[(2,4-Difluorophenyl)methyl]-4-hydroxy-3-methylimidazol-2-one
CID 90970377
2-(Allyl(4-fluoro-3-methylbenzyl)amino)-2-oxoacetic acid
CID 118307143

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid (CID 146037723) is 2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid is O=C(O)C(=O)N1C=CN(Cc2ccc(F)cc2)C1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid?
The InChIKey is PPFQIRPLPWHVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c13-10-3-1-9(2-4-10)7-14-5-6-15(8-14)11(16)12(17)18/h1-6H,7-8H2,(H,17,18).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid?
2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid has a molecular weight of 250.23 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-2H-imidazol-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 146037723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).