About 4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile
4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile (PubChem CID 71451758) has the molecular formula C45H39N3O8
and a molecular weight of 749.82 g/mol. Its IUPAC name is 4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile.
Molecular Properties
| Compound Name | 4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile |
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| PubChem CID | 71451758 |
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| Molecular Formula | C45H39N3O8 |
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| Molecular Weight | 749.82 g/mol |
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| Exact Mass | 749.27 |
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| IUPAC Name | 4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile |
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| SMILES | N#Cc1cc(CN(CCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)CCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)ccn1 |
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| InChI | InChI=1S/C45H39N3O8/c46-30-35-27-32(17-18-47-35)31-48(19-21-51-23-25-53-36-13-9-33(10-14-36)44-28-40(49)38-5-1-3-7-42(38)55-44)20-22-52-24-26-54-37-15-11-34(12-16-37)45-29-41(50)39-6-2-4-8-43(39)56-45/h1-18,27-29H,19-26,31H2 |
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| InChIKey | MOYXUUKKDXOLRX-UHFFFAOYSA-N |
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| XLogP | 7.49 |
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| TPSA | 137.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 749.82 |
| LogP ≤ 5 | 7.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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 4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile (CID 71451758) is 4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile is N#Cc1cc(CN(CCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)CCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)ccn1.
What is the InChIKey of 4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile?
The InChIKey is MOYXUUKKDXOLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N3O8/c46-30-35-27-32(17-18-47-35)31-48(19-21-51-23-25-53-36-13-9-33(10-14-36)44-28-40(49)38-5-1-3-7-42(38)55-44)20-22-52-24-26-54-37-15-11-34(12-16-37)45-29-41(50)39-6-2-4-8-43(39)56-45/h1-18,27-29H,19-26,31H2.
What are the key properties of 4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile?
4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile has a molecular weight of 749.82 g/mol, XLogP of 7.49, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 71451758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).