About (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate
(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate (PubChem CID 44668123) has the molecular formula C23H25FN2O4
and a molecular weight of 412.46 g/mol. Its IUPAC name is (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate.
Molecular Properties
| Compound Name | (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate |
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| PubChem CID | 44668123 |
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| Molecular Formula | C23H25FN2O4 |
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| Molecular Weight | 412.46 g/mol |
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| Exact Mass | 412.18 |
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| IUPAC Name | (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate |
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| SMILES | Cc1cc([O-])c(C[NH+]2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1ccccc1F)O2 |
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| InChI | InChI=1S/C23H25FN2O4/c1-15-12-19(28)17(14-26-8-6-25(7-9-26)10-11-27)23-21(15)22(29)20(30-23)13-16-4-2-3-5-18(16)24/h2-5,12-13,27-28H,6-11,14H2,1H3/b20-13- |
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| InChIKey | JMIKPDFVWJEHSK-MOSHPQCFSA-N |
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| XLogP | 0.52 |
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| TPSA | 77.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 412.46 |
| LogP ≤ 5 | 0.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate?
The IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate (CID 44668123) is (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate is Cc1cc([O-])c(C[NH+]2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1ccccc1F)O2.
What is the InChIKey of (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate?
The InChIKey is JMIKPDFVWJEHSK-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-15-12-19(28)17(14-26-8-6-25(7-9-26)10-11-27)23-21(15)22(29)20(30-23)13-16-4-2-3-5-18(16)24/h2-5,12-13,27-28H,6-11,14H2,1H3/b20-13-.
What are the key properties of (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate?
(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate has a molecular weight of 412.46 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 44668123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).