Basic information
- CAS
55689-71-9- Standard SMILES
CC(C(=O)O)c1ccc2c(c1)OCc1cc(Cl)ccc1C2=O- InChIKey
MHJHFQUUNRQERU-UHFFFAOYSA-N- Molecular formula
- C17H13ClO4
- Average molar mass
- 316.7 g/mol
- Monoisotopic mass
- 316.0502366
Names & identifiers
- Preferred name
- Dibenz(b,e)oxepin-3-acetic acid, 6,11-dihydro-8-chloro-alpha-methyl-11-oxo-
- IUPAC
- 2-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)propanoic acid
- English name
- 6,11-Dihydro-8-chloro-α-methyl-11-oxodibenz[b,e]oxepine-3-acetic acid
- Molecular formula
- C17H13ClO4
- Molecular weight
- 316.74
Names & synonyms
BRN 139490455689-71-9DIBENZ(b,e)OXEPIN-3-ACETIC ACID, 6,11-DIHYDRO-8-CHLORO-alpha-METHYL-11-OXO-6,11-Dihydro-8-chloro-alpha-methyl-11-oxo-dibenz(b,c)oxepin-3-acetic acidDibenz(b,e)oxepin-3-acetic acid, 8-chloro-6,11-dihydro-alpha-methyl-11-oxo-RefChem:337005CHEMBL3275331DTXSID409710482-(8-Chloro-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)propanoic acid6,11-Dihydro-8-chloro-α-methyl-11-oxodibenz[b,e]oxepine-3-acetic acidDibenz[b,e]oxepin-3-acetic acid, 8-chloro-6,11-dihydro-α-methyl-11-oxo-
Database identifiers
- CAS
55689-71-9- PubChem CID
- 41532
- DTXSID
DTXSID40971048- ChEMBL
CHEMBL3275331- Nikkaji
- J72.894B
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 452
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…