Basic information
- Standard SMILES
CCCCCCCN(Cc1ccc(F)cc1F)C(=O)CCc1ccc(SCc2ccccc2C(=O)O)cc1- InChIKey
WUEKSVVLDXBNSF-UHFFFAOYSA-N- Molecular formula
- C31H35F2NO3S
- Average molar mass
- 539.7 g/mol
- Monoisotopic mass
- 539.23057148
Names & identifiers
- Preferred name
- 2-{[(4-{3-[(2,4-Difluorobenzyl)(heptyl)amino]-3-oxopropyl}phenyl)thio]methyl}benzoic acid
- IUPAC
- 2-[[4-[3-[(2,4-difluorophenyl)methyl-heptylamino]-3-oxopropyl]phenyl]sulfanylmethyl]benzoic acid
Names & synonyms
SCHEMBL4630483WUEKSVVLDXBNSF-UHFFFAOYSA-N2-{[(4-{3-[(2,4-difluorobenzyl)(heptyl)amino]-3-oxopropyl}phenyl)thio]methyl}benzoic acid
Database identifiers
- PubChem CID
- 10437281
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 82.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 15
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 703
Related reactions
2 records
Compound notes
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