4-Bromo-2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
Basic information
- CAS
724428-76-6- Standard SMILES
CCNc1ccc(Br)cc(C(=O)C=Cc2cccc(OC)c2OC)c1=O- InChIKey
RCVPHLYVEAUQLA-UHFFFAOYSA-N- Molecular formula
- C20H20BrNO4
- Average molar mass
- 418.3 g/mol
Names & identifiers
- Preferred name
- 4-Bromo-2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
- IUPAC
- 4-bromo-2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
- English name
- 4-bromo-2-[3-(2,3-dimethoxyphenyl)acryloyl]-7-(ethylamino)-2,4,6-cycloheptatrien-1-one
- Molecular formula
- C20H20BrNO4
- Molecular weight
- 418.28
Names & synonyms
4-bromo-2-[3-(2,3-dimethoxyphenyl)acryloyl]-7-(ethylamino)-2,4,6-cycloheptatrien-1-one
Database identifiers
- CAS
724428-76-6
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 663
Physicochemical properties
- Boiling point
- 497.914 · 497.914±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.397 · 1.397±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.124 · 2.124±0.20(predicted)
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Compound notes
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