Basic information
- Standard SMILES
CCCCc1ccc(C#Cc2ccc(C(CCCC)Oc3ccc4c(c3)OC(C)(C)OC4=O)cc2)cc1- InChIKey
MARCUEGIJXEHQF-UHFFFAOYSA-N- Molecular formula
- C33H36O4
- Average molar mass
- 496.6 g/mol
Names & identifiers
- Preferred name
- 7-[(1-{4-[(4-butylphenyl)ethynyl]phenyl}pentyl)oxy]-2,2-dimethyl-4H-1,3-benzodioxin-4-one
- IUPAC
- 7-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2,2-dimethyl-1,3-benzodioxin-4-one
Names & synonyms
SCHEMBL1812291MARCUEGIJXEHQF-UHFFFAOYSA-N7-[(1-{4-[(4-butylphenyl)ethynyl]phenyl}pentyl)oxy]-2,2-dimethyl-4H-1,3-benzodioxin-4-one
Database identifiers
- PubChem CID
- 57554525
Properties
Computed structural properties
- XLogP
- 9.4
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 775
Related reactions
4 records
Compound notes
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