1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-7-methyl-8-(2-(3-phenoxyphenyl)ethenyl)-, (E)-
Basic information
- CAS
155814-36-1- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3cccc(Oc4ccccc4)c3)n2C)n(CC)c1=O- InChIKey
VVBQOSJASCHAFT-CCEZHUSRSA-N- Molecular formula
- C24H24N4O3
- Average molar mass
- 416.5 g/mol
- Monoisotopic mass
- 416.18484064
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-7-methyl-8-(2-(3-phenoxyphenyl)ethenyl)-, (E)-
- IUPAC
- 1,3-diethyl-7-methyl-8-[(E)-2-(3-phenoxyphenyl)ethenyl]purine-2,6-dione
- English name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-7-methyl-8-(2-(3-phenoxyp henyl)ethenyl)-, (E)-
- Molecular formula
- C24H24N4O3
- Molecular weight
- 416.47
Names & synonyms
155814-36-11H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-7-methyl-8-(2-(3-phenoxyphenyl)ethenyl)-, (E)-RefChem:1058262(E)-1,3-Diethyl-7-methyl-8-(3-phenoxystyryl)xanthine(E)-1,3-Diethyl-7-methyl-8-(2-(3-phenoxyphenyl)ethenyl)-3,7-dihydro-1H-purine-2,6-dione1,3-diethyl-7-methyl-8-[(E)-2-(3-phenoxyphenyl)ethenyl]purine-2,6-dioneSCHEMBL73145521H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-7-methyl-8-(2-(3-phenoxyp henyl)ethenyl)-, (E)-1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-7-methyl-8-[2-(3-phenoxyphenyl)ethenyl]-, (E)- (9CI)
Database identifiers
- CAS
155814-36-1- PubChem CID
- 6448980
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 678
Physicochemical properties
- Boiling point
- 629.4 · 629.4±65.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 0.26 · 0.26±0.70(Predicted)
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Compound notes
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