Basic information
- CAS
122413-31-4- Standard SMILES
CCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3)c(C)c2)cc1- InChIKey
IIKXIPDNCNQEEV-UHFFFAOYSA-N- Molecular formula
- C28H27NO4
- Average molar mass
- 441.5 g/mol
- Monoisotopic mass
- 441.19400834
Names & identifiers
- Preferred name
- 4-Cyanophenyl 4-[(4-hexylbenzoyl)oxy]-2-methylbenzoate
- IUPAC
- (4-cyanophenyl) 4-(4-hexylbenzoyl)oxy-2-methylbenzoate
Names & synonyms
DTXSID4011601784-Cyanophenyl 4-[(4-hexylbenzoyl)oxy]-2-methylbenzoateBenzoic acid, 4-[(4-hexylbenzoyl)oxy]-2-methyl-, 4-cyanophenyl ester122413-31-4
Database identifiers
- CAS
122413-31-4- PubChem CID
- 85597286
- DTXSID
DTXSID401160178
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 76.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 667
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…