About 2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol
2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol (PubChem CID 10128882) has the molecular formula C28H29BrFN3O3
and a molecular weight of 554.46 g/mol. Its IUPAC name is 2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol.
Molecular Properties
| Compound Name | 2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol |
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| PubChem CID | 10128882 |
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| Molecular Formula | C28H29BrFN3O3 |
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| Molecular Weight | 554.46 g/mol |
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| Exact Mass | 553.14 |
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| IUPAC Name | 2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol |
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| SMILES | Cc1cc(OCc2coc(/C=C/c3ccc(Br)cc3F)n2)ccc1CCCCc1ccnn1CCO |
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| InChI | InChI=1S/C28H29BrFN3O3/c1-20-16-26(10-7-21(20)4-2-3-5-25-12-13-31-33(25)14-15-34)35-18-24-19-36-28(32-24)11-8-22-6-9-23(29)17-27(22)30/h6-13,16-17,19,34H,2-5,14-15,18H2,1H3/b11-8+ |
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| InChIKey | MWQNSHSVFDPFSH-DHZHZOJOSA-N |
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| XLogP | 6.39 |
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| TPSA | 73.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.46 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol (CID 10128882) is 2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol is Cc1cc(OCc2coc(/C=C/c3ccc(Br)cc3F)n2)ccc1CCCCc1ccnn1CCO.
What is the InChIKey of 2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol?
The InChIKey is MWQNSHSVFDPFSH-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H29BrFN3O3/c1-20-16-26(10-7-21(20)4-2-3-5-25-12-13-31-33(25)14-15-34)35-18-24-19-36-28(32-24)11-8-22-6-9-23(29)17-27(22)30/h6-13,16-17,19,34H,2-5,14-15,18H2,1H3/b11-8+.
What are the key properties of 2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol?
2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol has a molecular weight of 554.46 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 10128882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).