Basic information
- CAS
723746-43-8- Standard SMILES
CCOc1ccc(C=CC(=O)c2cc(Br)ccc(NC)c2=O)cc1- InChIKey
IQKBXKPMUZXPCE-UHFFFAOYSA-N- Molecular formula
- C19H18BrNO3
- Average molar mass
- 388.3 g/mol
- Monoisotopic mass
- 387.04701
Names & identifiers
- Preferred name
- 4-Bromo-2-[3-(4-ethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
- IUPAC
- 4-bromo-2-[3-(4-ethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
- English name
- 4-bromo-2-[3-(4-ethoxyphenyl)acryloyl]-7-(methylamino)-2,4,6-cycloheptatrien-1-one
- Molecular formula
- C19H18BrNO3
- Molecular weight
- 388.26
Names & synonyms
4-bromo-2-[3-(4-ethoxyphenyl)acryloyl]-7-(methylamino)-2,4,6-cycloheptatrien-1-one
Database identifiers
- CAS
723746-43-8- PubChem CID
- 71966565
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 608
Physicochemical properties
- Boiling point
- 486.675 · 486.675±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.399 · 1.399±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.227 · 2.227±0.20(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…