Basic information
- Standard SMILES
CC(C)(C)OC(=O)COc1ccc(Cl)cc1C#Cc1cc(CO)ccc1F- InChIKey
CDIHSYLENXIEFY-UHFFFAOYSA-N- Molecular formula
- C21H20ClFO4
- Average molar mass
- 390.8 g/mol
- Monoisotopic mass
- 390.103415
Names & identifiers
- Preferred name
- Tert-butyl(4-chloro-2-{[2-fluoro-5-(hydroxymethyl)phenyl]ethynyl}phenoxy)acetate
- IUPAC
- tert-butyl 2-[4-chloro-2-[2-[2-fluoro-5-(hydroxymethyl)phenyl]ethynyl]phenoxy]acetate
Names & synonyms
SCHEMBL12145847CDIHSYLENXIEFY-UHFFFAOYSA-Ntert-butyl(4-chloro-2-{[2-fluoro-5-(hydroxymethyl)phenyl]ethynyl}phenoxy)acetate
Database identifiers
- PubChem CID
- 58521982
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 562
Related reactions
1 records
Compound notes
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