5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one

C16H15ClO2 — CID 15086683

IUPAC5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(/C=C/C=C/c2ccc(Cl)cc2)=CC1=O
InChIInChI=1S/C16H15ClO2/c1-16(2)15(18)11-14(19-16)6-4-3-5-12-7-9-13(17)10-8-12/h3-11H,1-2H3/b5-3+,6-4+
InChIKeyQGCSWOARHZHMFW-GGWOSOGESA-N
MW274.75 g/mol
LogP4.17
Rot. Bonds3

About 5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one

5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one (PubChem CID 15086683) has the molecular formula C16H15ClO2 and a molecular weight of 274.75 g/mol. Its IUPAC name is 5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one
PubChem CID15086683
Molecular FormulaC16H15ClO2
Molecular Weight274.75 g/mol
Exact Mass274.08
IUPAC Name5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(/C=C/C=C/c2ccc(Cl)cc2)=CC1=O
InChIInChI=1S/C16H15ClO2/c1-16(2)15(18)11-14(19-16)6-4-3-5-12-7-9-13(17)10-8-12/h3-11H,1-2H3/b5-3+,6-4+
InChIKeyQGCSWOARHZHMFW-GGWOSOGESA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one?
The IUPAC name of 5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one (CID 15086683) is 5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one is CC1(C)OC(/C=C/C=C/c2ccc(Cl)cc2)=CC1=O.
What is the InChIKey of 5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one?
The InChIKey is QGCSWOARHZHMFW-GGWOSOGESA-N. The full InChI is InChI=1S/C16H15ClO2/c1-16(2)15(18)11-14(19-16)6-4-3-5-12-7-9-13(17)10-8-12/h3-11H,1-2H3/b5-3+,6-4+.
What are the key properties of 5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one?
5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one has a molecular weight of 274.75 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2,2-dimethylfuran-3-one is sourced from PubChem (CID 15086683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).