Basic information
- CAS
53776-45-7- Standard SMILES
CC(C)COc1cc2[nH]cc(C(=O)O)c(=O)c2cc1OCC(C)C- InChIKey
CSEPFVXJYRWNMR-UHFFFAOYSA-N- Molecular formula
- C18H23NO5
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.15762283
Names & identifiers
- Preferred name
- 3-Quinolinecarboxylic acid, 1,4-dihydro-6,7-bis(2-methylpropoxy)-4-oxo-
- IUPAC
- 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylic acid
Names & synonyms
3-Quinolinecarboxylic acid, 1,4-dihydro-6,7-bis(2-methylpropoxy)-4-oxo-53776-45-710500-89-76,7-Diisobutoxy-4-hydroxyquinoline-3-carboxylic Acid1,4-Dihydro-6,7-bis(2-methylpropoxy)-4-oxo-3-quinolinecarboxylic acidSCHEMBL9570459SCHEMBL9570493DTXSID902020516,7-Bis(2-methylpropoxy)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Database identifiers
- CAS
53776-45-7- PubChem CID
- 148656
- DTXSID
DTXSID90202051
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 500
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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