4-(2-Cyanoethyl)phenyl 4-(octyloxy)benzoate
Basic information
- CAS
59854-53-4- Standard SMILES
CCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC#N)cc2)cc1- InChIKey
PVXBBILVFNKFCO-UHFFFAOYSA-N- Molecular formula
- C24H29NO3
- Average molar mass
- 379.5 g/mol
- Monoisotopic mass
- 379.21474379
Names & identifiers
- Preferred name
- 4-(2-Cyanoethyl)phenyl 4-(octyloxy)benzoate
- IUPAC
- [4-(2-cyanoethyl)phenyl] 4-octoxybenzoate
Names & synonyms
4-octyloxy-benzoic acid 4-(2-cyano-ethyl)-phenyl ester4-(2-CYANOETHYL)PHENYL 4-(OCTYLOXY)BENZOATE59854-53-4SCHEMBL10975831DTXSID70604599
Database identifiers
- CAS
59854-53-4- PubChem CID
- 20280909
- DTXSID
DTXSID70604599- Nikkaji
- J2.243.186B
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 59.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 13
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 467
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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