About 7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one
7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one (PubChem CID 71724504) has the molecular formula C39H32FN3O7
and a molecular weight of 673.70 g/mol. Its IUPAC name is 7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one.
Molecular Properties
| Compound Name | 7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one |
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| PubChem CID | 71724504 |
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| Molecular Formula | C39H32FN3O7 |
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| Molecular Weight | 673.70 g/mol |
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| Exact Mass | 673.22 |
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| IUPAC Name | 7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one |
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| SMILES | O=c1cc(-c2ccc(OCCOCCn3cc(CCCOc4ccc(-c5cc(=O)c6ccc(F)cc6o5)cc4)nn3)cc2)oc2ccccc12 |
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| InChI | InChI=1S/C39H32FN3O7/c40-28-11-16-33-35(45)24-38(50-39(33)22-28)27-7-12-30(13-8-27)47-18-3-4-29-25-43(42-41-29)17-19-46-20-21-48-31-14-9-26(10-15-31)37-23-34(44)32-5-1-2-6-36(32)49-37/h1-2,5-16,22-25H,3-4,17-21H2 |
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| InChIKey | FOGMKXWTVANMCN-UHFFFAOYSA-N |
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| XLogP | 7.07 |
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| TPSA | 118.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 673.70 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one?
The IUPAC name of 7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one (CID 71724504) is 7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one.
What is the SMILES notation for 7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one?
The canonical SMILES for 7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one is O=c1cc(-c2ccc(OCCOCCn3cc(CCCOc4ccc(-c5cc(=O)c6ccc(F)cc6o5)cc4)nn3)cc2)oc2ccccc12.
What is the InChIKey of 7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one?
The InChIKey is FOGMKXWTVANMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32FN3O7/c40-28-11-16-33-35(45)24-38(50-39(33)22-28)27-7-12-30(13-8-27)47-18-3-4-29-25-43(42-41-29)17-19-46-20-21-48-31-14-9-26(10-15-31)37-23-34(44)32-5-1-2-6-36(32)49-37/h1-2,5-16,22-25H,3-4,17-21H2.
What are the key properties of 7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one?
7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one has a molecular weight of 673.70 g/mol, XLogP of 7.07, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one is sourced from PubChem (CID 71724504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).