4-(2-fluorophenyl)-2,4-dioxobutanoic acid

C10H7FO4 — CID 23090222

IUPAC4-(2-fluorophenyl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccccc1F
InChIInChI=1S/C10H7FO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
InChIKeyXWLTWDLBAOMBJP-UHFFFAOYSA-N
MW210.16 g/mol
LogP1.05
Rot. Bonds4

About 4-(2-fluorophenyl)-2,4-dioxobutanoic acid

4-(2-fluorophenyl)-2,4-dioxobutanoic acid (PubChem CID 23090222) has the molecular formula C10H7FO4 and a molecular weight of 210.16 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2,4-dioxobutanoic acid
PubChem CID23090222
Molecular FormulaC10H7FO4
Molecular Weight210.16 g/mol
Exact Mass210.03
IUPAC Name4-(2-fluorophenyl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccccc1F
InChIInChI=1S/C10H7FO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
InChIKeyXWLTWDLBAOMBJP-UHFFFAOYSA-N
XLogP1.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)butane-1,3-dione
CID 15169784
4-(2-aminophenyl)-2,4-dioxobutanoic acid
CID 472
1-(2-fluorophenyl)pentane-1,3-dione
CID 28896114
2,4-dioxo-4-(2-phenylphenyl)butanoic acid
CID 23623031
2-fluorobenzoic acid;oxalic acid;hydrate
CID 172785033
1-(2-fluorophenyl)-4,4-dimethoxybutane-1,3-dione
CID 62744150
8-(2-fluorophenyl)-8-oxooctanoic acid
CID 24726960
1-(2-fluorophenyl)octane-1,3-dione
CID 43138821
2-(benzenesulfonyl)-1-(2-fluorophenyl)ethanone
CID 62917039
lithium 2-fluorobenzoate
CID 19205780
ethane;2-fluorobenzoic acid
CID 91182768
4-(2-fluorophenyl)-4-oxo-N-(3-phenylpropyl)butanamide
CID 110414975

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(2-fluorophenyl)-2,4-dioxobutanoic acid (CID 23090222) is 4-(2-fluorophenyl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(2-fluorophenyl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(2-fluorophenyl)-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-2,4-dioxobutanoic acid?
The InChIKey is XWLTWDLBAOMBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15).
What are the key properties of 4-(2-fluorophenyl)-2,4-dioxobutanoic acid?
4-(2-fluorophenyl)-2,4-dioxobutanoic acid has a molecular weight of 210.16 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 23090222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).