4-[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
Basic information
- CAS
753462-65-6- Standard SMILES
Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1CC1CCCO1- InChIKey
CCIFKXOJXSWGTC-UHFFFAOYSA-N- Molecular formula
- C20H22N2O3
- Average molar mass
- 338.4 g/mol
- Monoisotopic mass
- 338.16304257
Names & identifiers
- Preferred name
- 4-[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
- IUPAC
- 4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
Names & synonyms
4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrileMLS002248522CHEMBL1716687DTXSID701327553HMS1754E17HMS3081N23AKOS033703628753462-65-6SMR001315987SR-01000053690SR-01000053690-1Z19739349
Show more names
4-(2-{2,5-dimethyl-1-[(oxolan-2-yl)methyl]-1H-pyrrol-3-yl}-2-oxoethoxy)benzonitrile
Database identifiers
- CAS
753462-65-6- PubChem CID
- 3962952
- DTXSID
DTXSID701327553- ChEMBL
CHEMBL1716687
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 506
Experimental & physicochemical properties
Solubility16.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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