5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one

C14H13FO2 — CID 15086678

IUPAC5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(/C=C/c2ccc(F)cc2)=CC1=O
InChIInChI=1S/C14H13FO2/c1-14(2)13(16)9-12(17-14)8-5-10-3-6-11(15)7-4-10/h3-9H,1-2H3/b8-5+
InChIKeyYEDLFVCVWJSBSC-VMPITWQZSA-N
MW232.25 g/mol
LogP3.10
Rot. Bonds2

About 5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one

5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one (PubChem CID 15086678) has the molecular formula C14H13FO2 and a molecular weight of 232.25 g/mol. Its IUPAC name is 5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one
PubChem CID15086678
Molecular FormulaC14H13FO2
Molecular Weight232.25 g/mol
Exact Mass232.09
IUPAC Name5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(/C=C/c2ccc(F)cc2)=CC1=O
InChIInChI=1S/C14H13FO2/c1-14(2)13(16)9-12(17-14)8-5-10-3-6-11(15)7-4-10/h3-9H,1-2H3/b8-5+
InChIKeyYEDLFVCVWJSBSC-VMPITWQZSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one?
The IUPAC name of 5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one (CID 15086678) is 5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one is CC1(C)OC(/C=C/c2ccc(F)cc2)=CC1=O.
What is the InChIKey of 5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one?
The InChIKey is YEDLFVCVWJSBSC-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13FO2/c1-14(2)13(16)9-12(17-14)8-5-10-3-6-11(15)7-4-10/h3-9H,1-2H3/b8-5+.
What are the key properties of 5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one?
5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one has a molecular weight of 232.25 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one is sourced from PubChem (CID 15086678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).