About 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 122193708) has the molecular formula C29H27FN4O3
and a molecular weight of 498.56 g/mol. Its IUPAC name is 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
Molecular Properties
| Compound Name | 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline |
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| PubChem CID | 122193708 |
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| Molecular Formula | C29H27FN4O3 |
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| Molecular Weight | 498.56 g/mol |
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| Exact Mass | 498.21 |
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| IUPAC Name | 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline |
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| SMILES | Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCF)c4ccccc4n3)cc2)n1 |
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| InChI | InChI=1S/C29H27FN4O3/c1-34-19-26(21-10-13-31-14-11-21)29(33-34)22-6-8-24(9-7-22)37-20-23-18-28(36-17-16-35-15-12-30)25-4-2-3-5-27(25)32-23/h2-11,13-14,18-19H,12,15-17,20H2,1H3 |
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| InChIKey | UWKQLVTVYOHHBY-UHFFFAOYSA-N |
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| XLogP | 5.64 |
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| TPSA | 71.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.56 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 122193708) is 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCF)c4ccccc4n3)cc2)n1.
What is the InChIKey of 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is UWKQLVTVYOHHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-34-19-26(21-10-13-31-14-11-21)29(33-34)22-6-8-24(9-7-22)37-20-23-18-28(36-17-16-35-15-12-30)25-4-2-3-5-27(25)32-23/h2-11,13-14,18-19H,12,15-17,20H2,1H3.
What are the key properties of 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 498.56 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).