Basic information
- CAS
63883-19-2- Standard SMILES
O=C(Cc1ccc2c(c1)OCc1ccccc1C2=O)OCC(O)CO- InChIKey
MLBJASFXUVNGLK-UHFFFAOYSA-N- Molecular formula
- C19H18O6
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.11033829
Names & identifiers
- Preferred name
- Dibenz(b,e)oxepin-3-acetic acid, 6,11-dihydro-11-oxo-, (2,3-dihydroxypropyl) ester
- IUPAC
- 2,3-dihydroxypropyl 2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetate
Names & synonyms
BRN 13287612,3-Dihydroxypropyl 6,11-dihydro-11-oxodibenz(b,e)oxepin-3-acetate63883-19-2Dibenz(b,e)oxepin-3-acetic acid, 6,11-dihydro-11-oxo-, (2,3-dihydroxypropyl) esterRefChem:337004CHEMBL3251979DTXSID409806702,3-dihydroxypropyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)acetate
Database identifiers
- CAS
63883-19-2- PubChem CID
- 44923
- DTXSID
DTXSID40980670- ChEMBL
CHEMBL3251979
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 479
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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