Basic information
- CAS
155271-25-3- Standard SMILES
COc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)c1C- InChIKey
ROUAPUNGPKQONG-CSKARUKUSA-N- Molecular formula
- C19H22N4O4
- Average molar mass
- 370.4 g/mol
- Monoisotopic mass
- 370.1641052
Names & identifiers
- Preferred name
- (E)-8-(2,4-Dimethoxy-3-methylstyryl)caffeine
- IUPAC
- 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Names & synonyms
(E)-8-(2,4-Dimethoxy-3-methylstyryl)caffeine155271-25-3RefChem:10509181H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-1,3,7-trimethyl-,(E)-SCHEMBL7313005
Database identifiers
- CAS
155271-25-3- PubChem CID
- 6448871
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 76.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 613
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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