Basic information
- CAS
1054110-71-2- Standard SMILES
CCOc1ccc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1- InChIKey
PGRWLHSKIAMJKE-UHFFFAOYSA-N- Molecular formula
- C26H26FN3O5
- Average molar mass
- 479.5 g/mol
- Monoisotopic mass
- 479.1856491
Names & identifiers
- Preferred name
- CID 45434594
- IUPAC
- 1-cyclopropyl-7-[4-(4-ethoxybenzoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
- English name
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-7-[4-(4-ethoxybenzoyl)-1-piperazinyl]-6-fluoro-1,4-dihydro-4-oxo-
- Molecular formula
- C26H26FN3O5
- Molecular weight
- 479.5
Names & synonyms
1-Cyclopropyl-7-[4-(4-ethoxybenzoyl)-1-piperazinyl]-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid1-Cyclopropyl-7-[4-(4-ethoxy-benzoyl)piperazin-1-yl]-6-fluoro-1,4-dihydro-4-oxo-quinolin-3-carboxylic acid3-Quinolinecarboxylic acid, 1-cyclopropyl-7-[4-(4-ethoxybenzoyl)-1-piperazinyl]-6-fluoro-1,4-dihydro-4-oxo-
Database identifiers
- CAS
1054110-71-2- PubChem CID
- 45434594
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 90.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 861
Physicochemical properties
- Boiling point
- 727.4 · 727.4±60.0 °C(Predicted)
- Density
- 1.413 · 1.413±0.06 g/cm3(Predicted)
- pka
- 6.44 · 6.44±0.41(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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