Basic information
- CAS
147723-40-8- Standard SMILES
CC(=O)CCc1oc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1- InChIKey
KEPCVLLQGUTGOW-UHFFFAOYSA-N- Molecular formula
- C17H15NO5
- Average molar mass
- 313.3 g/mol
- Monoisotopic mass
- 313.09502258
Names & identifiers
- Preferred name
- 4-[3-(5-Methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]butan-2-one
- IUPAC
- 4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]butan-2-one
- English name
- 4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]butan-2-one
- Molecular formula
- C17H15NO5
- Molecular weight
- 313.3
Names & synonyms
4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]butan-2-one147723-40-8CBMicro_015998MLS000711718SCHEMBL8299832SCHEMBL8302481CHEMBL1372331DTXSID801319975HMS2660P204-[5-nitro-3-(5-methyl-2-furyl)-1-benzofuran-2-yl]-2-butanoneSTK839223AKOS000675010
Show more names
2-Butanone, 4-[3-(5-methyl-2-furanyl)-5-nitro-2-benzofuranyl]-
SMR000281485BIM-0015937.P001EU-0038631ST50003857AG-205/336850043-(5-methyl-2-furyl)-5-nitro-2-(3-oxobutyl)benzofuran4-(3-(5-methylfuran-2-yl)-5-nitrobenzofuran-2-yl)butan-2-one4-[3-(5-methyl(2-furyl))-5-nitrobenzo[d]furan-2-yl]butan-2-one
Database identifiers
- CAS
147723-40-8- PubChem CID
- 744014
- DTXSID
DTXSID801319975- ChEMBL
CHEMBL1372331
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 89.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 462
Experimental & physicochemical properties
Solubility3.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 320.5 · 320.5±30.0 °C(Predicted)
- Density
- 1.276 · 1.276±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
MolMall Sarl[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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