About (5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
(5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (PubChem CID 139681833) has the molecular formula C26H24F2N2O3S
and a molecular weight of 482.55 g/mol. Its IUPAC name is (5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.
Molecular Properties
| Compound Name | (5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one |
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| PubChem CID | 139681833 |
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| Molecular Formula | C26H24F2N2O3S |
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| Molecular Weight | 482.55 g/mol |
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| Exact Mass | 482.15 |
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| IUPAC Name | (5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one |
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| SMILES | Cn1ccnc1SC1=CC(O)(CCCCOc2ccccc2)/C(=C\c2cc(F)cc(F)c2)C1=O |
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| InChI | InChI=1S/C26H24F2N2O3S/c1-30-11-10-29-25(30)34-23-17-26(32,9-5-6-12-33-21-7-3-2-4-8-21)22(24(23)31)15-18-13-19(27)16-20(28)14-18/h2-4,7-8,10-11,13-17,32H,5-6,9,12H2,1H3/b22-15- |
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| InChIKey | MXSLYYVQHDMGAX-JCMHNJIXSA-N |
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| XLogP | 5.32 |
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| TPSA | 64.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 482.55 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The IUPAC name of (5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (CID 139681833) is (5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.
What is the SMILES notation for (5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The canonical SMILES for (5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is Cn1ccnc1SC1=CC(O)(CCCCOc2ccccc2)/C(=C\c2cc(F)cc(F)c2)C1=O.
What is the InChIKey of (5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The InChIKey is MXSLYYVQHDMGAX-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H24F2N2O3S/c1-30-11-10-29-25(30)34-23-17-26(32,9-5-6-12-33-21-7-3-2-4-8-21)22(24(23)31)15-18-13-19(27)16-20(28)14-18/h2-4,7-8,10-11,13-17,32H,5-6,9,12H2,1H3/b22-15-.
What are the key properties of (5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
(5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one has a molecular weight of 482.55 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-difluorophenyl)methylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 139681833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).