Basic information
- Standard SMILES
CCCc1c(C#CCCCCOc2ccccc2CCC(=O)OC)ccc2c1OCCC2=O- InChIKey
JMLHSGRKPQNIFC-UHFFFAOYSA-N- Molecular formula
- C28H32O5
- Average molar mass
- 448.5 g/mol
Names & identifiers
- Preferred name
- 2-[6-(3,4-dihydro-4-oxo-8-propyl-2H-1-benzopyran-7-yl)-5-hexynyloxy]benzenepropanoic acid methyl ester
- IUPAC
- methyl 3-[2-[6-(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)hex-5-ynoxy]phenyl]propanoate
Names & synonyms
SCHEMBL9119953JMLHSGRKPQNIFC-UHFFFAOYSA-N2-[6-(3,4-dihydro-4-oxo-8-propyl-2H-1-benzopyran-7-yl)-5-hexynyloxy]benzenepropanoic acid methyl ester
Database identifiers
- PubChem CID
- 53963375
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 689
Related reactions
6 records
Compound notes
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