About 2-[4-[2-[2-[benzyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one
2-[4-[2-[2-[benzyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one (PubChem CID 71462482) has the molecular formula C45H41NO8
and a molecular weight of 723.82 g/mol. Its IUPAC name is 2-[4-[2-[2-[benzyl-[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-[benzyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one |
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| PubChem CID | 71462482 |
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| Molecular Formula | C45H41NO8 |
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| Molecular Weight | 723.82 g/mol |
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| Exact Mass | 723.28 |
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| IUPAC Name | 2-[4-[2-[2-[benzyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one |
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| SMILES | O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccccc3)cc2)oc2ccccc12 |
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| InChI | InChI=1S/C45H41NO8/c47-40-30-44(53-42-12-6-4-10-38(40)42)34-14-18-36(19-15-34)51-28-26-49-24-22-46(32-33-8-2-1-3-9-33)23-25-50-27-29-52-37-20-16-35(17-21-37)45-31-41(48)39-11-5-7-13-43(39)54-45/h1-21,30-31H,22-29,32H2 |
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| InChIKey | FRRRKBQKGOFFAY-UHFFFAOYSA-N |
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| XLogP | 8.23 |
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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 | 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 | 723.82 |
| LogP ≤ 5 | 8.23 |
| 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-[benzyl-[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-[benzyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one (CID 71462482) is 2-[4-[2-[2-[benzyl-[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-[benzyl-[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-[benzyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one is O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccccc3)cc2)oc2ccccc12.
What is the InChIKey of 2-[4-[2-[2-[benzyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The InChIKey is FRRRKBQKGOFFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41NO8/c47-40-30-44(53-42-12-6-4-10-38(40)42)34-14-18-36(19-15-34)51-28-26-49-24-22-46(32-33-8-2-1-3-9-33)23-25-50-27-29-52-37-20-16-35(17-21-37)45-31-41(48)39-11-5-7-13-43(39)54-45/h1-21,30-31H,22-29,32H2.
What are the key properties of 2-[4-[2-[2-[benzyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
2-[4-[2-[2-[benzyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one has a molecular weight of 723.82 g/mol, XLogP of 8.23, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[benzyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one is sourced from PubChem (CID 71462482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).