About (E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
(E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 135960794) has the molecular formula C26H22N4O3
and a molecular weight of 438.49 g/mol. Its IUPAC name is (E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide |
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| PubChem CID | 135960794 |
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| Molecular Formula | C26H22N4O3 |
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| Molecular Weight | 438.49 g/mol |
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| Exact Mass | 438.17 |
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| IUPAC Name | (E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide |
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| SMILES | COc1ccc(/C(=C\c2cnn(-c3ccccc3)c2)C(=O)N/N=C/c2ccc(O)cc2)cc1 |
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| InChI | InChI=1S/C26H22N4O3/c1-33-24-13-9-21(10-14-24)25(26(32)29-27-16-19-7-11-23(31)12-8-19)15-20-17-28-30(18-20)22-5-3-2-4-6-22/h2-18,31H,1H3,(H,29,32)/b25-15+,27-16+ |
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| InChIKey | DLLGVOVLWTZPCC-BMBVXPEGSA-N |
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| XLogP | 4.28 |
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| TPSA | 88.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 438.49 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 135960794) is (E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is COc1ccc(/C(=C\c2cnn(-c3ccccc3)c2)C(=O)N/N=C/c2ccc(O)cc2)cc1.
What is the InChIKey of (E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is DLLGVOVLWTZPCC-BMBVXPEGSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-33-24-13-9-21(10-14-24)25(26(32)29-27-16-19-7-11-23(31)12-8-19)15-20-17-28-30(18-20)22-5-3-2-4-6-22/h2-18,31H,1H3,(H,29,32)/b25-15+,27-16+.
What are the key properties of (E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 438.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 135960794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).