3-Fluoro-4-(5-octylpyrimidin-2-YL)phenyl 4-octylbenzoate
Basic information
- CAS
106809-09-0- Standard SMILES
CCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)c(F)c2)cc1- InChIKey
CVDDGXLZIFLCIN-UHFFFAOYSA-N- Molecular formula
- C33H43FN2O2
- Average molar mass
- 518.7 g/mol
- Monoisotopic mass
- 518.33085678
Names & identifiers
- Preferred name
- 3-Fluoro-4-(5-octylpyrimidin-2-YL)phenyl 4-octylbenzoate
- IUPAC
- [3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-octylbenzoate
Names & synonyms
106809-09-0SCHEMBL10549320DTXSID406115983-FLUORO-4-(5-OCTYLPYRIMIDIN-2-YL)PHENYL 4-OCTYLBENZOATE
Database identifiers
- CAS
106809-09-0- PubChem CID
- 21246677
- DTXSID
DTXSID40611598
Properties
Computed structural properties
- XLogP
- 11.5
- Topological polar surface area
- 52.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 18
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 616
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Compound notes
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