Basic information
- CAS
95928-63-5- Standard SMILES
CCCc1c(OCc2ccccc2CC#N)ccc(C(C)=O)c1O- InChIKey
HIHNWFSVFGMHCC-UHFFFAOYSA-N- Molecular formula
- C20H21NO3
- Average molar mass
- 323.4 g/mol
- Monoisotopic mass
- 323.15214353
Names & identifiers
- Preferred name
- {2-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl}acetonitrile
- IUPAC
- 2-[2-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]acetonitrile
Names & synonyms
95928-63-5SCHEMBL10732005DTXSID00538510{2-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl}acetonitrile
Database identifiers
- CAS
95928-63-5- PubChem CID
- 13368606
- DTXSID
DTXSID00538510
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 70.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 455
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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