About 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 122193941) has the molecular formula C31H31FN4O4
and a molecular weight of 541.61 g/mol. Its IUPAC name is 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
Molecular Properties
| Compound Name | 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline |
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| PubChem CID | 122193941 |
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| Molecular Formula | C31H31FN4O4 |
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| Molecular Weight | 541.61 g/mol |
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| Exact Mass | 541.24 |
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| IUPAC Name | 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline |
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| SMILES | Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCC[18F])c4ccccc4n3)cc2)n1 |
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| InChI | InChI=1S/C31H31FN4O4/c1-36-21-28(23-10-13-33-14-11-23)31(35-36)24-6-8-26(9-7-24)40-22-25-20-30(27-4-2-3-5-29(27)34-25)39-19-18-38-17-16-37-15-12-32/h2-11,13-14,20-21H,12,15-19,22H2,1H3/i32-1 |
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| InChIKey | VVUGGFBNYXDJON-ZPJBFSETSA-N |
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| XLogP | 5.66 |
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| TPSA | 80.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.61 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 122193941) is 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCC[18F])c4ccccc4n3)cc2)n1.
What is the InChIKey of 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is VVUGGFBNYXDJON-ZPJBFSETSA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-36-21-28(23-10-13-33-14-11-23)31(35-36)24-6-8-26(9-7-24)40-22-25-20-30(27-4-2-3-5-29(27)34-25)39-19-18-38-17-16-37-15-12-32/h2-11,13-14,20-21H,12,15-19,22H2,1H3/i32-1.
What are the key properties of 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 541.61 g/mol, XLogP of 5.66, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).