About 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate
2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate (PubChem CID 162356809) has the molecular formula C26H26F3NO8S
and a molecular weight of 569.55 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate |
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| PubChem CID | 162356809 |
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| Molecular Formula | C26H26F3NO8S |
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| Molecular Weight | 569.55 g/mol |
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| Exact Mass | 569.13 |
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| IUPAC Name | 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate |
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| SMILES | C=CC(=O)OCCOCCSCCOCCOc1cc2oc(=O)c(-c3ccc(OC(F)(F)F)cc3)cc2cn1 |
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| InChI | InChI=1S/C26H26F3NO8S/c1-2-24(31)36-10-8-34-12-14-39-13-11-33-7-9-35-23-16-22-19(17-30-23)15-21(25(32)37-22)18-3-5-20(6-4-18)38-26(27,28)29/h2-6,15-17H,1,7-14H2 |
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| InChIKey | RCOZAQDAAYOENB-UHFFFAOYSA-N |
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| XLogP | 4.63 |
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| TPSA | 106.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.55 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate (CID 162356809) is 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOCCSCCOCCOc1cc2oc(=O)c(-c3ccc(OC(F)(F)F)cc3)cc2cn1.
What is the InChIKey of 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate?
The InChIKey is RCOZAQDAAYOENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO8S/c1-2-24(31)36-10-8-34-12-14-39-13-11-33-7-9-35-23-16-22-19(17-30-23)15-21(25(32)37-22)18-3-5-20(6-4-18)38-26(27,28)29/h2-6,15-17H,1,7-14H2.
What are the key properties of 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate?
2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate has a molecular weight of 569.55 g/mol, XLogP of 4.63, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 162356809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).