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Basic information
- Standard SMILES
CCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)c1ccc(F)c(C(=O)O)c1- InChIKey
RKQOHQJPQHIBQK-UHFFFAOYSA-N- Molecular formula
- C32H36FNO2
- Average molar mass
- 485.6 g/mol
- Monoisotopic mass
- 485.27300755
Names & identifiers
- Preferred name
- 5-[{4-[(4-Butylphenyl)ethynyl]benzyl}(hexyl)amino]-2-fluorobenzoic acid
- IUPAC
- 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorobenzoic acid
Names & synonyms
SCHEMBL1734581CHEMBL5441302RKQOHQJPQHIBQK-UHFFFAOYSA-N5-[{4-[(4-butylphenyl)ethynyl]benzyl}(hexyl)amino]-2-fluorobenzoic acid
Database identifiers
- PubChem CID
- 11614307
- ChEMBL
CHEMBL5441302
Properties
Computed structural propertiesFilling in
- XLogP
- 9.4
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 14
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 695
Related reactions
2 records
Compound notes
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