About 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one
3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one (PubChem CID 71453581) has the molecular formula C44H40N2O8
and a molecular weight of 724.81 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one.
Molecular Properties
| Compound Name | 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one |
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| PubChem CID | 71453581 |
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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 | 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one |
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| SMILES | O=c1c(OCCOCCN(CCOCCOc2c(-c3ccccc3)oc3ccccc3c2=O)Cc2ccncc2)c(-c2ccccc2)oc2ccccc12 |
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| InChI | InChI=1S/C44H40N2O8/c47-39-35-15-7-9-17-37(35)53-41(33-11-3-1-4-12-33)43(39)51-29-27-49-25-23-46(31-32-19-21-45-22-20-32)24-26-50-28-30-52-44-40(48)36-16-8-10-18-38(36)54-42(44)34-13-5-2-6-14-34/h1-22H,23-31H2 |
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| InChIKey | TVZZWLCWCUVFJX-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 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one?
The IUPAC name of 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one (CID 71453581) is 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one?
The canonical SMILES for 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one is O=c1c(OCCOCCN(CCOCCOc2c(-c3ccccc3)oc3ccccc3c2=O)Cc2ccncc2)c(-c2ccccc2)oc2ccccc12.
What is the InChIKey of 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one?
The InChIKey is TVZZWLCWCUVFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N2O8/c47-39-35-15-7-9-17-37(35)53-41(33-11-3-1-4-12-33)43(39)51-29-27-49-25-23-46(31-32-19-21-45-22-20-32)24-26-50-28-30-52-44-40(48)36-16-8-10-18-38(36)54-42(44)34-13-5-2-6-14-34/h1-22H,23-31H2.
What are the key properties of 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one?
3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-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 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 71453581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).