About 2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one
2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one (PubChem CID 71696716) has the molecular formula C39H33N3O7
and a molecular weight of 655.71 g/mol. Its IUPAC name is 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 | 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 | 71696716 |
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| Molecular Formula | C39H33N3O7 |
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| Molecular Weight | 655.71 g/mol |
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| Exact Mass | 655.23 |
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| IUPAC Name | 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(OCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)oc2ccccc12 |
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| InChI | InChI=1S/C39H33N3O7/c43-34-24-38(48-36-9-3-1-7-32(34)36)27-11-15-30(16-12-27)46-20-5-6-29-26-42(41-40-29)19-21-45-22-23-47-31-17-13-28(14-18-31)39-25-35(44)33-8-2-4-10-37(33)49-39/h1-4,7-18,24-26H,5-6,19-23H2 |
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| InChIKey | IXXXMEHKVQSRGJ-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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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 | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 655.71 |
| LogP ≤ 5 | 6.93 |
| 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-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one?
The IUPAC name of 2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one (CID 71696716) is 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 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 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(OCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)oc2ccccc12.
What is the InChIKey of 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 IXXXMEHKVQSRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O7/c43-34-24-38(48-36-9-3-1-7-32(34)36)27-11-15-30(16-12-27)46-20-5-6-29-26-42(41-40-29)19-21-45-22-23-47-31-17-13-28(14-18-31)39-25-35(44)33-8-2-4-10-37(33)49-39/h1-4,7-18,24-26H,5-6,19-23H2.
What are the key properties of 2-[4-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]phenyl]chromen-4-one?
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 655.71 g/mol, XLogP of 6.93, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 71696716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).