About 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium
4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium (PubChem CID 56834672) has the molecular formula C25H13Cl3FN3O
and a molecular weight of 496.76 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium.
Molecular Properties
| Compound Name | 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium |
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| PubChem CID | 56834672 |
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| Molecular Formula | C25H13Cl3FN3O |
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| Molecular Weight | 496.76 g/mol |
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| Exact Mass | 495.01 |
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| IUPAC Name | 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium |
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| SMILES | [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)cc(-c3ccncc3)nc2c1-c1c(Cl)cccc1Cl |
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| InChI | InChI=1S/C25H13Cl3FN3O/c26-19-2-1-3-20(27)23(19)25-24-17(8-11-32(25)33)18(16-5-4-15(29)12-21(16)28)13-22(31-24)14-6-9-30-10-7-14/h1-13H |
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| InChIKey | PKWSUONXLQXQPH-UHFFFAOYSA-N |
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| XLogP | 7.36 |
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| TPSA | 52.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.76 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium (CID 56834672) is 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium is [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)cc(-c3ccncc3)nc2c1-c1c(Cl)cccc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium?
The InChIKey is PKWSUONXLQXQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13Cl3FN3O/c26-19-2-1-3-20(27)23(19)25-24-17(8-11-32(25)33)18(16-5-4-15(29)12-21(16)28)13-22(31-24)14-6-9-30-10-7-14/h1-13H.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium?
4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium has a molecular weight of 496.76 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium is sourced from PubChem (CID 56834672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).