About [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate (PubChem CID 2033470) has the molecular formula C21H13BrO5
and a molecular weight of 425.23 g/mol. Its IUPAC name is [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate.
Molecular Properties
| Compound Name | [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate |
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| PubChem CID | 2033470 |
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| Molecular Formula | C21H13BrO5 |
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| Molecular Weight | 425.23 g/mol |
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| Exact Mass | 423.99 |
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| IUPAC Name | [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate |
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| SMILES | Cc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)o1 |
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| InChI | InChI=1S/C21H13BrO5/c1-12-6-7-13(25-12)11-19-20(23)16-9-8-14(10-18(16)27-19)26-21(24)15-4-2-3-5-17(15)22/h2-11H,1H3/b19-11- |
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| InChIKey | YFRWDWMWGHSDOD-ODLFYWEKSA-N |
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| XLogP | 5.19 |
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| TPSA | 65.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 425.23 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
The IUPAC name of [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate (CID 2033470) is [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate.
What is the SMILES notation for [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
The canonical SMILES for [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate is Cc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)o1.
What is the InChIKey of [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
The InChIKey is YFRWDWMWGHSDOD-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H13BrO5/c1-12-6-7-13(25-12)11-19-20(23)16-9-8-14(10-18(16)27-19)26-21(24)15-4-2-3-5-17(15)22/h2-11H,1H3/b19-11-.
What are the key properties of [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate has a molecular weight of 425.23 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate is sourced from PubChem (CID 2033470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).