About 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one (PubChem CID 4894166) has the molecular formula C25H28N2O5
and a molecular weight of 436.51 g/mol. Its IUPAC name is 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one.
Molecular Properties
| Compound Name | 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one |
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| PubChem CID | 4894166 |
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| Molecular Formula | C25H28N2O5 |
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| Molecular Weight | 436.51 g/mol |
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| Exact Mass | 436.20 |
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| IUPAC Name | 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one |
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| SMILES | COc1ccccc1C=CC=C1Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O |
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| InChI | InChI=1S/C25H28N2O5/c1-31-22-7-3-2-5-18(22)6-4-8-23-24(30)19-9-10-21(29)20(25(19)32-23)17-27-13-11-26(12-14-27)15-16-28/h2-10,28-29H,11-17H2,1H3 |
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| InChIKey | DGBDTVNISBOCDB-UHFFFAOYSA-N |
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| XLogP | 2.68 |
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| TPSA | 82.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 436.51 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
The IUPAC name of 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one (CID 4894166) is 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one is COc1ccccc1C=CC=C1Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O.
What is the InChIKey of 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
The InChIKey is DGBDTVNISBOCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-31-22-7-3-2-5-18(22)6-4-8-23-24(30)19-9-10-21(29)20(25(19)32-23)17-27-13-11-26(12-14-27)15-16-28/h2-10,28-29H,11-17H2,1H3.
What are the key properties of 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one has a molecular weight of 436.51 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4894166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).