Basic information
- Standard SMILES
CCCCCCC(Oc1ccc(Br)cc1)c1ccc(C(=O)OC)cc1- InChIKey
DJLQHRWEQUFXRW-UHFFFAOYSA-N- Molecular formula
- C21H25BrO3
- Average molar mass
- 405.3 g/mol
Names & identifiers
- Preferred name
- 4-[1-(4-Bromo-phenoxyl)-heptyl]-benzoic acid methyl ester
- IUPAC
- methyl 4-[1-(4-bromophenoxy)heptyl]benzoate
Names & synonyms
SCHEMBL1765589DJLQHRWEQUFXRW-UHFFFAOYSA-N4-[1-(4-bromo-phenoxyl)-heptyl]-benzoic acid methyl ester
Database identifiers
- PubChem CID
- 67153547
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 371
Related reactions
8 records
Compound notes
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