2-Propionylfuran

Details

• Internal ID: d841be90-d4c5-45fe-b6f7-e41fc1abaaf8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-(furan-2-yl)propan-1-one
• SMILES (Canonical): CCC(=O)C1=CC=CO1
• SMILES (Isomeric): CCC(=O)C1=CC=CO1
• InChI: InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
• InChI Key: HCPORNAVHSWTOJ-UHFFFAOYSA-N
• Popularity: 36 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈O₂
• Molecular Weight: 124.14 g/mol
• Exact Mass: 124.052429494 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 1.00

Synonyms

• 3194-15-8
• 1-(2-Furyl)propan-1-one
• 1-(furan-2-yl)propan-1-one
• 1-Propanone, 1-(2-furanyl)-
• Furyl ethyl ketone
• 2-Furyl ethyl ketone
• Ethyl 2-furyl ketone
• 1-(2-Furyl)-1-propanone
• 1-(2-furanyl)-1-propanone
• 1-Propanone, 1-(2-furyl)-
• ETHYL FURYL KETONE
• 1-Furan-2-yl-propan-1-one
• PLX6ML3WN6
• NSC-27357
• 2-Propanoylfuran
• Ethylfurylketone
• EINECS 221-693-8
• AI3-23587
• UNII-PLX6ML3WN6
• 1-(2-Furanyl)-propanone
• SCHEMBL574955
• 1-(uran-2-yl)propan-1-one
• 1-(2-Furyl)-1-propanone #
• 1-(furan-2-yl)-propan-1-one
• DTXSID30185778
• CHEBI:178478
• NSC27357
• MFCD00020936
• NSC 27357
• AKOS000296108
• 1-(2-Furyl)-1-propanone, AldrichCPR
• AS-58927
• CS-0216903
• FT-0634720
• EN300-64635
• N11989
• J-018573
• Q63408623
• Z274774438
• InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.65%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.77%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	87.66%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.77%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.49%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.62%	86.33%

Plants that contains it

• Coffea arabica
• Glycyrrhiza glabra

Cross-Links

• PubChem: 76662
• LOTUS: LTS0065972
• wikiData: Q63408623