3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid

C14H15FO4 — CID 172820169

IUPAC3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid
SMILESCCC(C(=O)CCc1ccc(F)cc1)C(=O)C(=O)O
InChIInChI=1S/C14H15FO4/c1-2-11(13(17)14(18)19)12(16)8-5-9-3-6-10(15)7-4-9/h3-4,6-7,11H,2,5,8H2,1H3,(H,18,19)
InChIKeyUCSQPEXXGKZCLM-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.01
Rot. Bonds7

About 3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid

3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid (PubChem CID 172820169) has the molecular formula C14H15FO4 and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid.

Molecular Properties

Compound Name3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid
PubChem CID172820169
Molecular FormulaC14H15FO4
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid
SMILESCCC(C(=O)CCc1ccc(F)cc1)C(=O)C(=O)O
InChIInChI=1S/C14H15FO4/c1-2-11(13(17)14(18)19)12(16)8-5-9-3-6-10(15)7-4-9/h3-4,6-7,11H,2,5,8H2,1H3,(H,18,19)
InChIKeyUCSQPEXXGKZCLM-UHFFFAOYSA-N
XLogP2.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.01
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

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ethyl 4-(4-fluorophenyl)-2-oxobutanoate
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2-[(4-fluorophenyl)methyl]propanedioic acid
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methyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370211
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3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
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3-(4-fluorophenyl)-N-(1-phenylethyl)propanamide
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1-fluoro-4-(3-methylbut-3-enyl)benzene
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3-(4-ethylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid?
The IUPAC name of 3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid (CID 172820169) is 3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid.
What is the SMILES notation for 3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid?
The canonical SMILES for 3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid is CCC(C(=O)CCc1ccc(F)cc1)C(=O)C(=O)O.
What is the InChIKey of 3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid?
The InChIKey is UCSQPEXXGKZCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO4/c1-2-11(13(17)14(18)19)12(16)8-5-9-3-6-10(15)7-4-9/h3-4,6-7,11H,2,5,8H2,1H3,(H,18,19).
What are the key properties of 3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid?
3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid has a molecular weight of 266.27 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid is sourced from PubChem (CID 172820169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).