About 3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (PubChem CID 25129359) has the molecular formula C22H12Cl3FN4O2
and a molecular weight of 489.72 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.
Molecular Properties
| Compound Name | 3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile |
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| PubChem CID | 25129359 |
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| Molecular Formula | C22H12Cl3FN4O2 |
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| Molecular Weight | 489.72 g/mol |
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| Exact Mass | 488.00 |
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| IUPAC Name | 3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile |
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| SMILES | Cc1cc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)cc(Cl)n1 |
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| InChI | InChI=1S/C22H12Cl3FN4O2/c1-11-4-14(7-18(25)28-11)22-30-29-19(32-22)8-13-2-3-17(24)21(20(13)26)31-16-6-12(10-27)5-15(23)9-16/h2-7,9H,8H2,1H3 |
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| InChIKey | ASJVYQXDNJBQDB-UHFFFAOYSA-N |
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| XLogP | 6.79 |
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| TPSA | 84.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.72 |
| LogP ≤ 5 | 6.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (CID 25129359) is 3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is Cc1cc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)cc(Cl)n1.
What is the InChIKey of 3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?
The InChIKey is ASJVYQXDNJBQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3FN4O2/c1-11-4-14(7-18(25)28-11)22-30-29-19(32-22)8-13-2-3-17(24)21(20(13)26)31-16-6-12(10-27)5-15(23)9-16/h2-7,9H,8H2,1H3.
What are the key properties of 3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?
3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile has a molecular weight of 489.72 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-3-[[5-(2-chloro-6-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is sourced from PubChem (CID 25129359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).