About 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline (PubChem CID 122193932) has the molecular formula C33H35FN4O5
and a molecular weight of 586.66 g/mol. Its IUPAC name is 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline.
Molecular Properties
| Compound Name | 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline |
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| PubChem CID | 122193932 |
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| Molecular Formula | C33H35FN4O5 |
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| Molecular Weight | 586.66 g/mol |
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| Exact Mass | 586.26 |
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| IUPAC Name | 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline |
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| SMILES | Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCOCCOCCF)c3ccccc3n2)cc1 |
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| InChI | InChI=1S/C33H35FN4O5/c1-38-33(30(23-36-38)25-10-13-35-14-11-25)26-6-8-28(9-7-26)43-24-27-22-32(29-4-2-3-5-31(29)37-27)42-21-20-41-19-18-40-17-16-39-15-12-34/h2-11,13-14,22-23H,12,15-21,24H2,1H3 |
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| InChIKey | QYRGLBJGSBKUII-UHFFFAOYSA-N |
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| XLogP | 5.67 |
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| TPSA | 89.75 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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.66 |
| LogP ≤ 5 | 5.67 |
| 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 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline?
The IUPAC name of 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline (CID 122193932) is 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline is Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCOCCOCCF)c3ccccc3n2)cc1.
What is the InChIKey of 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline?
The InChIKey is QYRGLBJGSBKUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-38-33(30(23-36-38)25-10-13-35-14-11-25)26-6-8-28(9-7-26)43-24-27-22-32(29-4-2-3-5-31(29)37-27)42-21-20-41-19-18-40-17-16-39-15-12-34/h2-11,13-14,22-23H,12,15-21,24H2,1H3.
What are the key properties of 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline?
4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline has a molecular weight of 586.66 g/mol, XLogP of 5.67, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).