6-(Nitrooxy)hexyl [(5-hydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl)oxy]acetate
Basic information
- CAS
1227681-46-0- Standard SMILES
O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCCCCCCO[N+](=O)[O-]- InChIKey
NANFBOPFGKWUQO-UHFFFAOYSA-N- Molecular formula
- C23H23NO9
- Average molar mass
- 457.4 g/mol
- Monoisotopic mass
- 457.13728131
Names & identifiers
- Preferred name
- 6-(Nitrooxy)hexyl [(5-hydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl)oxy]acetate
- IUPAC
- 6-nitrooxyhexyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
Names & synonyms
1227681-46-0CHEMBL3113852DTXSID806768836-(nitrooxy)hexyl 2-(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)acetate6-(Nitrooxy)hexyl [(5-hydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl)oxy]acetateDB-325457
Database identifiers
- CAS
1227681-46-0- PubChem CID
- 46861850
- DTXSID
DTXSID80676883- ChEMBL
CHEMBL3113852
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 699
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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