About 2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one
2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one (PubChem CID 71724532) has the molecular formula C41H36FN3O7
and a molecular weight of 701.75 g/mol. Its IUPAC name is 2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one.
Molecular Properties
| Compound Name | 2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one |
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| PubChem CID | 71724532 |
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| Molecular Formula | C41H36FN3O7 |
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| Molecular Weight | 701.75 g/mol |
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| Exact Mass | 701.25 |
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| IUPAC Name | 2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one |
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| SMILES | Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1 |
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| InChI | InChI=1S/C41H36FN3O7/c1-27-5-15-38-34(22-27)36(46)24-40(51-38)28-6-11-32(12-7-28)49-18-3-2-4-31-26-45(44-43-31)17-19-48-20-21-50-33-13-8-29(9-14-33)41-25-37(47)35-23-30(42)10-16-39(35)52-41/h5-16,22-26H,2-4,17-21H2,1H3 |
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| InChIKey | PILXOFXFXWCCHT-UHFFFAOYSA-N |
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| XLogP | 7.77 |
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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 | 15 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 701.75 |
| LogP ≤ 5 | 7.77 |
| 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 2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?
The IUPAC name of 2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one (CID 71724532) is 2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one.
What is the SMILES notation for 2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?
The canonical SMILES for 2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one is Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1.
What is the InChIKey of 2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?
The InChIKey is PILXOFXFXWCCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36FN3O7/c1-27-5-15-38-34(22-27)36(46)24-40(51-38)28-6-11-32(12-7-28)49-18-3-2-4-31-26-45(44-43-31)17-19-48-20-21-50-33-13-8-29(9-14-33)41-25-37(47)35-23-30(42)10-16-39(35)52-41/h5-16,22-26H,2-4,17-21H2,1H3.
What are the key properties of 2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?
2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one has a molecular weight of 701.75 g/mol, XLogP of 7.77, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one is sourced from PubChem (CID 71724532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).