Basic information
- Standard SMILES
CC1(C)COc2ccc(C#Cc3ccc4c(c3)CCO4)cc2OC1- InChIKey
KGHZXBYETXWVJY-UHFFFAOYSA-N- Molecular formula
- C21H20O3
- Average molar mass
- 320.4 g/mol
Names & identifiers
- Preferred name
- 7-(2,3-Dihydro-benzofuran-5-ylethynyl)-3,3-dimethyl-3,4-dihydro-2H-benzo[b][1,4]dioxepine
- IUPAC
- 7-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
Names & synonyms
SCHEMBL5043723KGHZXBYETXWVJY-UHFFFAOYSA-N7-(2,3-Dihydro-benzofuran-5-ylethynyl)-3,3-dimethyl-3,4-dihydro-2H-benzo[b][1,4]dioxepine
Database identifiers
- PubChem CID
- 69291311
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 514
Related reactions
2 records
Compound notes
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