About (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
(4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one (PubChem CID 5295778) has the molecular formula C26H30Cl2N2O2
and a molecular weight of 473.44 g/mol. Its IUPAC name is (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one.
Molecular Properties
| Compound Name | (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one |
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| PubChem CID | 5295778 |
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| Molecular Formula | C26H30Cl2N2O2 |
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| Molecular Weight | 473.44 g/mol |
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| Exact Mass | 472.17 |
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| IUPAC Name | (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one |
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| SMILES | COc1c(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(C(C)(C)C)cc1C(C)(C)C |
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| InChI | InChI=1S/C26H30Cl2N2O2/c1-15-19(24(31)30(29-15)18-9-10-21(27)22(28)14-18)12-16-11-17(25(2,3)4)13-20(23(16)32-8)26(5,6)7/h9-14H,1-8H3/b19-12+ |
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| InChIKey | DFGNOPJSZRNWMI-XDHOZWIPSA-N |
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| XLogP | 7.40 |
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| TPSA | 41.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.44 |
| LogP ≤ 5 | 7.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one (CID 5295778) is (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one is COc1c(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?
The InChIKey is DFGNOPJSZRNWMI-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H30Cl2N2O2/c1-15-19(24(31)30(29-15)18-9-10-21(27)22(28)14-18)12-16-11-17(25(2,3)4)13-20(23(16)32-8)26(5,6)7/h9-14H,1-8H3/b19-12+.
What are the key properties of (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?
(4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one has a molecular weight of 473.44 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 5295778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).