Basic information
- CAS
155271-62-8- Standard SMILES
CCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(CC)c1=O- InChIKey
XRHGUKRFVFFMOA-CMDGGOBGSA-N- Molecular formula
- C17H17ClN4O2
- Average molar mass
- 344.8 g/mol
Names & identifiers
- Preferred name
- (E)-8-(3-Chlorostyryl)-1,3-diethylxanthine
- IUPAC
- 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Names & synonyms
(E)-8-(3-Chlorostyryl)-1,3-diethylxanthine155271-62-8RefChem:1050924(E)-8-(2-(3-Chlorophenyl)ethenyl)-1,3-diethyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-diethyl-, (E)-SCHEMBL7312605XRHGUKRFVFFMOA-CMDGGOBGSA-N
Database identifiers
- CAS
155271-62-8- PubChem CID
- 6448908
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 527
Related reactions
3 records
Compound notes
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