About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine (PubChem CID 21262792) has the molecular formula C29H24F4N2O4
and a molecular weight of 540.51 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine.
Molecular Properties
| Compound Name | 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine |
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| PubChem CID | 21262792 |
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| Molecular Formula | C29H24F4N2O4 |
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| Molecular Weight | 540.51 g/mol |
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| Exact Mass | 540.17 |
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| IUPAC Name | 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine |
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| SMILES | C=CCc1ccc(Oc2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1 |
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| InChI | InChI=1S/C29H24F4N2O4/c1-2-3-19-4-8-23(9-5-19)37-27-11-7-22(18-34-27)24(16-20-12-14-35(36)15-13-20)21-6-10-25(38-28(30)31)26(17-21)39-29(32)33/h2,4-15,17-18,24,28-29H,1,3,16H2 |
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| InChIKey | XFXCKTQZTASOPF-UHFFFAOYSA-N |
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| XLogP | 6.81 |
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| TPSA | 67.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.51 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine (CID 21262792) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine is C=CCc1ccc(Oc2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1.
What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine?
The InChIKey is XFXCKTQZTASOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N2O4/c1-2-3-19-4-8-23(9-5-19)37-27-11-7-22(18-34-27)24(16-20-12-14-35(36)15-13-20)21-6-10-25(38-28(30)31)26(17-21)39-29(32)33/h2,4-15,17-18,24,28-29H,1,3,16H2.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine has a molecular weight of 540.51 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine is sourced from PubChem (CID 21262792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).