About 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one (PubChem CID 54578677) has the molecular formula C44H40N2O8
and a molecular weight of 724.81 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one.
Molecular Properties
| Compound Name | 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one |
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| PubChem CID | 54578677 |
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| Molecular Formula | C44H40N2O8 |
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| Molecular Weight | 724.81 g/mol |
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| Exact Mass | 724.28 |
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| IUPAC Name | 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one |
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| SMILES | O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccncc3)cc2)oc2ccccc12 |
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| InChI | InChI=1S/C44H40N2O8/c47-39-29-43(53-41-7-3-1-5-37(39)41)33-9-13-35(14-10-33)51-27-25-49-23-21-46(31-32-17-19-45-20-18-32)22-24-50-26-28-52-36-15-11-34(12-16-36)44-30-40(48)38-6-2-4-8-42(38)54-44/h1-20,29-30H,21-28,31H2 |
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| InChIKey | XJBHLZRGGRUZBY-UHFFFAOYSA-N |
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| XLogP | 7.62 |
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| TPSA | 113.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 724.81 |
| LogP ≤ 5 | 7.62 |
| 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-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The IUPAC name of 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one (CID 54578677) is 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one.
What is the SMILES notation for 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The canonical SMILES for 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one is O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccncc3)cc2)oc2ccccc12.
What is the InChIKey of 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The InChIKey is XJBHLZRGGRUZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N2O8/c47-39-29-43(53-41-7-3-1-5-37(39)41)33-9-13-35(14-10-33)51-27-25-49-23-21-46(31-32-17-19-45-20-18-32)22-24-50-26-28-52-36-15-11-34(12-16-36)44-30-40(48)38-6-2-4-8-42(38)54-44/h1-20,29-30H,21-28,31H2.
What are the key properties of 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one?
2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one has a molecular weight of 724.81 g/mol, XLogP of 7.62, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one is sourced from PubChem (CID 54578677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).