Basic information
- Standard SMILES
Cn1cnc2c1c(=O)n(CCCCCCOc1ccc(Cl)cc1)c(=O)n2C- InChIKey
OURYYDIIFVHNGQ-UHFFFAOYSA-N- Molecular formula
- C19H23ClN4O3
- Average molar mass
- 390.9 g/mol
- Monoisotopic mass
- 390.1458683
Names & identifiers
- Preferred name
- 6-(4-Chlorophenoxy)hexyltheobromine
- IUPAC
- 1-[6-(4-chlorophenoxy)hexyl]-3,7-dimethylpurine-2,6-dione
Names & synonyms
SCHEMBL10394901OURYYDIIFVHNGQ-UHFFFAOYSA-N6-(4-chlorophenoxy)hexyltheobromine
Database identifiers
- PubChem CID
- 14423764
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 527
Related reactions
2 records
Compound notes
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