About 2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one
2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one (PubChem CID 54578444) has the molecular formula C40H39NO8
and a molecular weight of 661.75 g/mol. Its IUPAC name is 2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one.
Molecular Properties
| Compound Name | 2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one |
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| PubChem CID | 54578444 |
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| Molecular Formula | C40H39NO8 |
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| Molecular Weight | 661.75 g/mol |
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| Exact Mass | 661.27 |
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| IUPAC Name | 2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one |
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| SMILES | CCN(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1 |
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| InChI | InChI=1S/C40H39NO8/c1-2-41(19-21-44-23-25-46-31-15-11-29(12-16-31)39-27-35(42)33-7-3-5-9-37(33)48-39)20-22-45-24-26-47-32-17-13-30(14-18-32)40-28-36(43)34-8-4-6-10-38(34)49-40/h3-18,27-28H,2,19-26H2,1H3 |
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| InChIKey | RBHNGOAYCACPOF-UHFFFAOYSA-N |
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| XLogP | 7.05 |
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| TPSA | 100.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 17 |
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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 | 661.75 |
| LogP ≤ 5 | 7.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The IUPAC name of 2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one (CID 54578444) is 2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one.
What is the SMILES notation for 2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The canonical SMILES for 2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one is CCN(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1.
What is the InChIKey of 2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The InChIKey is RBHNGOAYCACPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39NO8/c1-2-41(19-21-44-23-25-46-31-15-11-29(12-16-31)39-27-35(42)33-7-3-5-9-37(33)48-39)20-22-45-24-26-47-32-17-13-30(14-18-32)40-28-36(43)34-8-4-6-10-38(34)49-40/h3-18,27-28H,2,19-26H2,1H3.
What are the key properties of 2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one has a molecular weight of 661.75 g/mol, XLogP of 7.05, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[ethyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one is sourced from PubChem (CID 54578444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).