2-Acetyl-5-acetylbenzofuran

Details

• Internal ID: 3d08c604-7fe2-4776-8efb-ba824217a9b5
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1-(2-acetyl-1-benzofuran-5-yl)ethanone
• SMILES (Canonical): CC(=O)C1=CC2=C(C=C1)OC(=C2)C(=O)C
• SMILES (Isomeric): CC(=O)C1=CC2=C(C=C1)OC(=C2)C(=O)C
• InChI: InChI=1S/C12H10O3/c1-7(13)9-3-4-11-10(5-9)6-12(15-11)8(2)14/h3-6H,1-2H3
• InChI Key: QKNUQRIOFNUYQG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₃
• Molecular Weight: 202.21 g/mol
• Exact Mass: 202.062994177 g/mol
• Topological Polar Surface Area (TPSA): 47.30 Ų
• XlogP: 2.00

Synonyms

• NSC247532
• Benzofuran,5-diacetyl-
• 2-Acetyl-5-acetylbenzofuran
• SCHEMBL15623111
• DTXSID60311927
• NSC-247532
• Ethanone,1'-(2,5-benzofurandiyl)bis-
• 1,1'-(1-Benzofuran-2,5-diyl)di(ethan-1-one)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	93.00%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.88%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.67%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.12%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.79%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.68%	93.65%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.19%	87.67%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.10%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.85%	94.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.31%	81.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.08%	94.42%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.99%	91.11%

Plants that contains it

• Ophryosporus charua

Cross-Links

• PubChem: 317197
• LOTUS: LTS0104455
• wikiData: Q82062133