About (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
(2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one (PubChem CID 2029146) has the molecular formula C25H28N2O4
and a molecular weight of 420.51 g/mol. Its IUPAC name is (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one.
Molecular Properties
| Compound Name | (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one |
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| PubChem CID | 2029146 |
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| Molecular Formula | C25H28N2O4 |
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| Molecular Weight | 420.51 g/mol |
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| Exact Mass | 420.20 |
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| IUPAC Name | (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one |
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| SMILES | CCN1CCN(Cc2c(O)ccc3c2O/C(=C\C=C\c2ccccc2OC)C3=O)CC1 |
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| InChI | InChI=1S/C25H28N2O4/c1-3-26-13-15-27(16-14-26)17-20-21(28)12-11-19-24(29)23(31-25(19)20)10-6-8-18-7-4-5-9-22(18)30-2/h4-12,28H,3,13-17H2,1-2H3/b8-6+,23-10- |
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| InChIKey | ALUXUFNOYQUZDH-JMESJSMXSA-N |
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| XLogP | 3.71 |
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| TPSA | 62.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 420.51 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one (CID 2029146) is (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one is CCN1CCN(Cc2c(O)ccc3c2O/C(=C\C=C\c2ccccc2OC)C3=O)CC1.
What is the InChIKey of (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
The InChIKey is ALUXUFNOYQUZDH-JMESJSMXSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-3-26-13-15-27(16-14-26)17-20-21(28)12-11-19-24(29)23(31-25(19)20)10-6-8-18-7-4-5-9-22(18)30-2/h4-12,28H,3,13-17H2,1-2H3/b8-6+,23-10-.
What are the key properties of (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
(2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one has a molecular weight of 420.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one is sourced from PubChem (CID 2029146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).