Basic information
- Standard SMILES
CCCCc1ccc(C#Cc2ccc(CNCc3ccc(OCC(=O)OC)cc3)cc2)cc1- InChIKey
GEVCRHNBUUZHBE-UHFFFAOYSA-N- Molecular formula
- C29H31NO3
- Average molar mass
- 441.6 g/mol
- Monoisotopic mass
- 441.23039385
Names & identifiers
- Preferred name
- Methyl {4-[({4-[(4-butylphenyl)ethynyl]benzyl}amino)methyl]phenoxy}acetate
- IUPAC
- methyl 2-[4-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]methyl]phenoxy]acetate
Names & synonyms
SCHEMBL12626710GEVCRHNBUUZHBE-UHFFFAOYSA-Nmethyl {4-[({4-[(4-butylphenyl)ethynyl]benzyl}amino)methyl]phenoxy}acetatemethyl {4-[({4-[(4-butylphenyl)ethynyl]benzyl}amino)-methyl]phenoxy}acetateMethyl {4-[({4-[(4-butylphenyl)ethynyl]benzyl}amino)methyl]-phenoxy}acetatemethyl {4-[({4-[(4-butylphenyl)ethynyl]benzyl}amino)methyl]phenoxy}-acetate
Database identifiers
- PubChem CID
- 57554567
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 13
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 611
Related reactions
26 records
Compound notes
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