(3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one

C20H16O3 — CID 155565259

IUPAC(3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
SMILESCC(=O)c1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1
InChIInChI=1S/C20H16O3/c1-13-3-7-17(8-4-13)19-12-18(20(22)23-19)11-15-5-9-16(10-6-15)14(2)21/h3-12H,1-2H3/b18-11+
InChIKeyGDOHEIGGFQBMCL-WOJGMQOQSA-N
MW304.35 g/mol
LogP4.18
Rot. Bonds3

About (3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one

(3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one (PubChem CID 155565259) has the molecular formula C20H16O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
PubChem CID155565259
Molecular FormulaC20H16O3
Molecular Weight304.35 g/mol
Exact Mass304.11
IUPAC Name(3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
SMILESCC(=O)c1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1
InChIInChI=1S/C20H16O3/c1-13-3-7-17(8-4-13)19-12-18(20(22)23-19)11-15-5-9-16(10-6-15)14(2)21/h3-12H,1-2H3/b18-11+
InChIKeyGDOHEIGGFQBMCL-WOJGMQOQSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 2345
Dimethyl terephthalate
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Phenethyl Benzoate
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Linalyl benzoate
CID 31353
Methyl 4-methylbenzoate
CID 7455
Di-O-benzoyldiethylene glycol
CID 8437
2,2-Dimethoxy-2-phenylacetophenone
CID 90571
Propylene glycol dibenzoate
CID 517637
Cinnamyl benzoate
CID 5705112
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Dibutyl terephthalate
CID 16066

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one?
The IUPAC name of (3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one (CID 155565259) is (3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one?
The canonical SMILES for (3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one is CC(=O)c1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1.
What is the InChIKey of (3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one?
The InChIKey is GDOHEIGGFQBMCL-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H16O3/c1-13-3-7-17(8-4-13)19-12-18(20(22)23-19)11-15-5-9-16(10-6-15)14(2)21/h3-12H,1-2H3/b18-11+.
What are the key properties of (3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one?
(3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one has a molecular weight of 304.35 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 155565259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).