About 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride
5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride (PubChem CID 158008974) has the molecular formula C39H36Br2ClFO4
and a molecular weight of 782.97 g/mol. Its IUPAC name is 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride.
Molecular Properties
| Compound Name | 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride |
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| PubChem CID | 158008974 |
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| Molecular Formula | C39H36Br2ClFO4 |
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| Molecular Weight | 782.97 g/mol |
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| Exact Mass | 780.07 |
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| IUPAC Name | 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride |
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| SMILES | CCCCc1cc2cc(Br)ccc2o1.CCCCc1oc2ccc(Br)cc2c1C(=O)c1ccc(C)cc1.O=C(Cl)c1ccc(F)cc1 |
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| InChI | InChI=1S/C20H19BrO2.C12H13BrO.C7H4ClFO/c1-3-4-5-18-19(16-12-15(21)10-11-17(16)23-18)20(22)14-8-6-13(2)7-9-14;1-2-3-4-11-8-9-7-10(13)5-6-12(9)14-11;8-7(10)5-1-3-6(9)4-2-5/h6-12H,3-5H2,1-2H3;5-8H,2-4H2,1H3;1-4H |
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| InChIKey | FEQKZNVJPVHHBD-UHFFFAOYSA-N |
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| XLogP | 12.82 |
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| TPSA | 60.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 782.97 |
| LogP ≤ 5 | 12.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride?
The IUPAC name of 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride (CID 158008974) is 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride.
What is the SMILES notation for 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride?
The canonical SMILES for 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride is CCCCc1cc2cc(Br)ccc2o1.CCCCc1oc2ccc(Br)cc2c1C(=O)c1ccc(C)cc1.O=C(Cl)c1ccc(F)cc1.
What is the InChIKey of 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride?
The InChIKey is FEQKZNVJPVHHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO2.C12H13BrO.C7H4ClFO/c1-3-4-5-18-19(16-12-15(21)10-11-17(16)23-18)20(22)14-8-6-13(2)7-9-14;1-2-3-4-11-8-9-7-10(13)5-6-12(9)14-11;8-7(10)5-1-3-6(9)4-2-5/h6-12H,3-5H2,1-2H3;5-8H,2-4H2,1H3;1-4H.
What are the key properties of 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride?
5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride has a molecular weight of 782.97 g/mol, XLogP of 12.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride is sourced from PubChem (CID 158008974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).