About (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone
(4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone (PubChem CID 161070151) has the molecular formula C36H38BBrN6O5
and a molecular weight of 725.45 g/mol. Its IUPAC name is (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone.
Molecular Properties
| Compound Name | (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone |
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| PubChem CID | 161070151 |
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| Molecular Formula | C36H38BBrN6O5 |
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| Molecular Weight | 725.45 g/mol |
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| Exact Mass | 724.22 |
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| IUPAC Name | (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone |
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| SMILES | CC(=O)c1ccc(-n2cnc(C)c2)cc1.CC(=O)c1ccc(B(O)O)cc1.Cc1cn(-c2ccc(C(=O)CBr)cc2)cn1.Cc1cnc[nH]1 |
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| InChI | InChI=1S/C12H11BrN2O.C12H12N2O.C8H9BO3.C4H6N2/c1-9-7-15(8-14-9)11-4-2-10(3-5-11)12(16)6-13;1-9-7-14(8-13-9)12-5-3-11(4-6-12)10(2)15;1-6(10)7-2-4-8(5-3-7)9(11)12;1-4-2-5-3-6-4/h2-5,7-8H,6H2,1H3;3-8H,1-2H3;2-5,11-12H,1H3;2-3H,1H3,(H,5,6) |
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| InChIKey | UENYMKVTHROIML-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 155.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 725.45 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone?
The IUPAC name of (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone (CID 161070151) is (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone.
What is the SMILES notation for (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone?
The canonical SMILES for (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone is CC(=O)c1ccc(-n2cnc(C)c2)cc1.CC(=O)c1ccc(B(O)O)cc1.Cc1cn(-c2ccc(C(=O)CBr)cc2)cn1.Cc1cnc[nH]1.
What is the InChIKey of (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone?
The InChIKey is UENYMKVTHROIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O.C12H12N2O.C8H9BO3.C4H6N2/c1-9-7-15(8-14-9)11-4-2-10(3-5-11)12(16)6-13;1-9-7-14(8-13-9)12-5-3-11(4-6-12)10(2)15;1-6(10)7-2-4-8(5-3-7)9(11)12;1-4-2-5-3-6-4/h2-5,7-8H,6H2,1H3;3-8H,1-2H3;2-5,11-12H,1H3;2-3H,1H3,(H,5,6).
What are the key properties of (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone?
(4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone has a molecular weight of 725.45 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 161070151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).