Basic information
- CAS
165110-82-7- Standard SMILES
O=C(O)CCSC1c2ccccc2COc2ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc21- InChIKey
KGBKEIVIDHHUFB-UHFFFAOYSA-N- Molecular formula
- C27H21ClFNO4S
- Average molar mass
- 510 g/mol
- Monoisotopic mass
- 509.0863852
Names & identifiers
- Preferred name
- 3-((2-((7-Chloro-6-fluoro-2-quinolinyl)methoxy)-6,11-dihydrodibenz(b,E)oxepin-11-yl)thio)propanoic acid, (+)-
- IUPAC
- 3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid
Names & synonyms
MKM43J1EZW165110-82-73-((2-((7-Chloro-6-fluoro-2-quinolinyl)methoxy)-6,11-dihydrodibenz(b,E)oxepin-11-yl)thio)propanoic acid, (+)-UNII-MKM43J1EZWSCHEMBL5331476KGBKEIVIDHHUFB-UHFFFAOYSA-NCS-61511-(2-Carboxyethylthio)-2-(7-chloro-6-fluoroquinolin-2-yl)methoxy-6,11-dihydrodibenz[b,e]oxepine
Database identifiers
- CAS
165110-82-7- PubChem CID
- 9849210
- UNII
- MKM43J1EZW
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 94 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 719
Related reactions
2 records
Compound notes
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