About [2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
[2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium (PubChem CID 135483963) has the molecular formula C21H24N3O4+
and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium.
Molecular Properties
| Compound Name | [2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium |
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| PubChem CID | 135483963 |
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| Molecular Formula | C21H24N3O4+ |
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| Molecular Weight | 382.44 g/mol |
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| Exact Mass | 382.18 |
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| IUPAC Name | [2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium |
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| SMILES | C[N+](C)(C)CC(=O)N/N=C(\CC1OC(=O)c2ccccc21)c1ccccc1O |
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| InChI | InChI=1S/C21H23N3O4/c1-24(2,3)13-20(26)23-22-17(16-10-6-7-11-18(16)25)12-19-14-8-4-5-9-15(14)21(27)28-19/h4-11,19H,12-13H2,1-3H3,(H-,22,23,25,26)/p+1 |
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| InChIKey | WBSJTVLPYRKLAX-UHFFFAOYSA-O |
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| XLogP | 2.22 |
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| TPSA | 87.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 28 |
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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 | 382.44 |
| LogP ≤ 5 | 2.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium (CID 135483963) is [2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium is C[N+](C)(C)CC(=O)N/N=C(\CC1OC(=O)c2ccccc21)c1ccccc1O.
What is the InChIKey of [2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The InChIKey is WBSJTVLPYRKLAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O4/c1-24(2,3)13-20(26)23-22-17(16-10-6-7-11-18(16)25)12-19-14-8-4-5-9-15(14)21(27)28-19/h4-11,19H,12-13H2,1-3H3,(H-,22,23,25,26)/p+1.
What are the key properties of [2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
[2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium has a molecular weight of 382.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-2-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 135483963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).