1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate

C10H6FO4- — CID 54720835

IUPAC1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate
SMILESO=C(O)C(=O)C=C([O-])c1ccc(F)cc1
InChIInChI=1S/C10H7FO4/c11-7-3-1-6(2-4-7)8(12)5-9(13)10(14)15/h1-5,12H,(H,14,15)/p-1
InChIKeyHMRPEFCKIFXTKH-UHFFFAOYSA-M
MW209.15 g/mol
LogP0.18
Rot. Bonds3

About 1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate

1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate (PubChem CID 54720835) has the molecular formula C10H6FO4- and a molecular weight of 209.15 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate
PubChem CID54720835
Molecular FormulaC10H6FO4-
Molecular Weight209.15 g/mol
Exact Mass209.03
IUPAC Name1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate
SMILESO=C(O)C(=O)C=C([O-])c1ccc(F)cc1
InChIInChI=1S/C10H7FO4/c11-7-3-1-6(2-4-7)8(12)5-9(13)10(14)15/h1-5,12H,(H,14,15)/p-1
InChIKeyHMRPEFCKIFXTKH-UHFFFAOYSA-M
XLogP0.18
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(4-fluorophenyl)-phenylmethanone
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CID 102206205

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate?
The IUPAC name of 1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate (CID 54720835) is 1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for 1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for 1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate is O=C(O)C(=O)C=C([O-])c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate?
The InChIKey is HMRPEFCKIFXTKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7FO4/c11-7-3-1-6(2-4-7)8(12)5-9(13)10(14)15/h1-5,12H,(H,14,15)/p-1.
What are the key properties of 1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate?
1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate has a molecular weight of 209.15 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 54720835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).