Basic information
- CAS
155271-63-9- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CC)c1=O- InChIKey
JKACQRNPANNUPM-MDZDMXLPSA-N- Molecular formula
- C18H19ClN4O2
- Average molar mass
- 358.8 g/mol
- Monoisotopic mass
- 358.1196536
Names & identifiers
- Preferred name
- (E)-8-(3-Chlorostyryl)-1,3-diethyl-7-methylxanthine (6a)
- IUPAC
- 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Names & synonyms
(E)-8-(3-Chlorostyryl)-1,3-diethyl-7-methylxanthine (6a)RefChem:1050923(E)-8-(3-Chlorostyryl)-1,3-diethyl-7-methylxanthine155271-63-9(E)-8-(2-(3-Chlorophenyl)ethenyl)-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-diethyl-7-methyl-, (E)-SCHEMBL7314940BDBM110145
Database identifiers
- CAS
155271-63-9- PubChem CID
- 6448909
- Nikkaji
- J2.888.334J
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 555
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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