6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione

C13H11FO3 — CID 23450732

IUPAC6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione
SMILESO=C1C=C(CCc2cccc(F)c2)OC(=O)C1
InChIInChI=1S/C13H11FO3/c14-10-3-1-2-9(6-10)4-5-12-7-11(15)8-13(16)17-12/h1-3,6-7H,4-5,8H2
InChIKeyLTNRVQLYUQYHMC-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.16
Rot. Bonds3

About 6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione

6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione (PubChem CID 23450732) has the molecular formula C13H11FO3 and a molecular weight of 234.23 g/mol. Its IUPAC name is 6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione
PubChem CID23450732
Molecular FormulaC13H11FO3
Molecular Weight234.23 g/mol
Exact Mass234.07
IUPAC Name6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione
SMILESO=C1C=C(CCc2cccc(F)c2)OC(=O)C1
InChIInChI=1S/C13H11FO3/c14-10-3-1-2-9(6-10)4-5-12-7-11(15)8-13(16)17-12/h1-3,6-7H,4-5,8H2
InChIKeyLTNRVQLYUQYHMC-UHFFFAOYSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 141223475
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CID 175280624
3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one
CID 107382671
1-fluoro-3-[2-(4-phenylphenyl)ethyl]benzene
CID 174588625
4-(3-fluorophenyl)butanoyloxidanium
CID 160822973
4-[2-(3-fluorophenyl)ethyl]piperazine-2,6-dione
CID 63789963
(4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108935994
(6R)-6-cyclopentyl-6-[2-(3-fluorophenyl)ethyl]oxane-2,4-dione
CID 141134314
(2R)-4-(3-fluorophenyl)butan-2-amine
CID 22831507
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
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CID 123467894

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione?
The IUPAC name of 6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione (CID 23450732) is 6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione.
What is the SMILES notation for 6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione?
The canonical SMILES for 6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione is O=C1C=C(CCc2cccc(F)c2)OC(=O)C1.
What is the InChIKey of 6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione?
The InChIKey is LTNRVQLYUQYHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3/c14-10-3-1-2-9(6-10)4-5-12-7-11(15)8-13(16)17-12/h1-3,6-7H,4-5,8H2.
What are the key properties of 6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione?
6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione has a molecular weight of 234.23 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione is sourced from PubChem (CID 23450732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).