About [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol
[1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol (PubChem CID 139970252) has the molecular formula C26H25BrFN3O4
and a molecular weight of 542.41 g/mol. Its IUPAC name is [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol.
Molecular Properties
| Compound Name | [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol |
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| PubChem CID | 139970252 |
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| Molecular Formula | C26H25BrFN3O4 |
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| Molecular Weight | 542.41 g/mol |
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| Exact Mass | 541.10 |
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| IUPAC Name | [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol |
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| SMILES | Cc1cc(OCc2coc(/C=C/c3ccc(Br)cc3F)n2)ccc1OCCCn1ccnc1CO |
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| InChI | InChI=1S/C26H25BrFN3O4/c1-18-13-22(6-7-24(18)33-12-2-10-31-11-9-29-25(31)15-32)34-16-21-17-35-26(30-21)8-4-19-3-5-20(27)14-23(19)28/h3-9,11,13-14,17,32H,2,10,12,15-16H2,1H3/b8-4+ |
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| InChIKey | YGCRVUTWURWESM-XBXARRHUSA-N |
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| XLogP | 5.79 |
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| TPSA | 82.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.41 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol?
The IUPAC name of [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol (CID 139970252) is [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol.
What is the SMILES notation for [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol?
The canonical SMILES for [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol is Cc1cc(OCc2coc(/C=C/c3ccc(Br)cc3F)n2)ccc1OCCCn1ccnc1CO.
What is the InChIKey of [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol?
The InChIKey is YGCRVUTWURWESM-XBXARRHUSA-N. The full InChI is InChI=1S/C26H25BrFN3O4/c1-18-13-22(6-7-24(18)33-12-2-10-31-11-9-29-25(31)15-32)34-16-21-17-35-26(30-21)8-4-19-3-5-20(27)14-23(19)28/h3-9,11,13-14,17,32H,2,10,12,15-16H2,1H3/b8-4+.
What are the key properties of [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol?
[1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol has a molecular weight of 542.41 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol is sourced from PubChem (CID 139970252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).