Basic information
- Standard SMILES
CCCCCCN(Cc1ccc(C#Cc2ccc(C(C)(C)C)cc2)cc1)c1ccc(F)c(C(=O)OC)c1- InChIKey
VKBNIZCUSZJYDF-UHFFFAOYSA-N- Molecular formula
- C33H38FNO2
- Average molar mass
- 499.7 g/mol
- Monoisotopic mass
- 499.28865762
Names & identifiers
- Preferred name
- Methyl 5-[{4-[(4-tert-butylphenyl)ethynyl]benzyl}(hexyl)amino]-2-fluorobenzoate
- IUPAC
- methyl 5-[[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorobenzoate
Names & synonyms
SCHEMBL1812957VKBNIZCUSZJYDF-UHFFFAOYSA-Nmethyl 5-[{4-[(4-tert-butylphenyl)ethynyl]benzyl}(hexyl)amino]-2-fluorobenzoate
Database identifiers
- PubChem CID
- 57554565
Properties
Computed structural properties
- XLogP
- 9.5
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 13
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 745
Related reactions
2 records
Compound notes
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