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

C14H13ClO2 — CID 15086682

IUPAC5-[(E)-2-(4-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(/C=C/c2ccc(Cl)cc2)=CC1=O
InChIInChI=1S/C14H13ClO2/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+
InChIKeyHZTGEVZLBSHLML-VMPITWQZSA-N
MW248.71 g/mol
LogP3.62
Rot. Bonds2

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

5-[(E)-2-(4-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one (PubChem CID 15086682) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is 5-[(E)-2-(4-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-[(E)-2-(4-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one
PubChem CID15086682
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Name5-[(E)-2-(4-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(/C=C/c2ccc(Cl)cc2)=CC1=O
InChIInChI=1S/C14H13ClO2/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+
InChIKeyHZTGEVZLBSHLML-VMPITWQZSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2E)-3-(4-chlorophenyl)prop-2-enoate
CID 11791266
6-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxypyran-2-one
CID 10264719
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-hydroxypyran-4-one
CID 11010331
5-(4-chlorophenyl)-2,2-dimethylfuran-3(2H)-one
CID 14492343
2,2-Dimethyl-5-((E)-1-methyl-2-phenyl-vinyl)-furan-3-one
CID 13870391
2,2-dimethyl-5-[(E)-2-phenylethenyl]furan-3-one
CID 14176803
5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one
CID 15086683
5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2,2-dimethylfuran-3-one
CID 15086684
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylfuran-3-one
CID 15086685
5-[(E)-2-(3,5-dichlorophenyl)ethenyl]-2,2-dimethylfuran-3-one
CID 15086686
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one
CID 156769778
5-(4-Chlorophenyl)furan-2,3-dione
CID 3675968

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one?
The IUPAC name of 5-[(E)-2-(4-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one (CID 15086682) is 5-[(E)-2-(4-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-[(E)-2-(4-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-[(E)-2-(4-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one is CC1(C)OC(/C=C/c2ccc(Cl)cc2)=CC1=O.
What is the InChIKey of 5-[(E)-2-(4-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one?
The InChIKey is HZTGEVZLBSHLML-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13ClO2/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-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one?
5-[(E)-2-(4-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one has a molecular weight of 248.71 g/mol, XLogP of 3.62, 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-chlorophenyl)ethenyl]-2,2-dimethylfuran-3-one is sourced from PubChem (CID 15086682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).