About (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one
(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one (PubChem CID 139681869) has the molecular formula C25H25N3O3S
and a molecular weight of 447.56 g/mol. Its IUPAC name is (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one.
Molecular Properties
| Compound Name | (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one |
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| PubChem CID | 139681869 |
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| Molecular Formula | C25H25N3O3S |
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| Molecular Weight | 447.56 g/mol |
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| Exact Mass | 447.16 |
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| IUPAC Name | (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one |
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| SMILES | Cn1ccnc1SC1=CC(O)(CCCCOc2ccccc2)/C(=C\c2ccncc2)C1=O |
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| InChI | InChI=1S/C25H25N3O3S/c1-28-15-14-27-24(28)32-22-18-25(30,11-5-6-16-31-20-7-3-2-4-8-20)21(23(22)29)17-19-9-12-26-13-10-19/h2-4,7-10,12-15,17-18,30H,5-6,11,16H2,1H3/b21-17- |
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| InChIKey | IGZZTSIGXWCMGD-FXBPSFAMSA-N |
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| XLogP | 4.44 |
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| TPSA | 77.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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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 | 447.56 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one?
The IUPAC name of (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one (CID 139681869) is (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one.
What is the SMILES notation for (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one?
The canonical SMILES for (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one is Cn1ccnc1SC1=CC(O)(CCCCOc2ccccc2)/C(=C\c2ccncc2)C1=O.
What is the InChIKey of (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one?
The InChIKey is IGZZTSIGXWCMGD-FXBPSFAMSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-28-15-14-27-24(28)32-22-18-25(30,11-5-6-16-31-20-7-3-2-4-8-20)21(23(22)29)17-19-9-12-26-13-10-19/h2-4,7-10,12-15,17-18,30H,5-6,11,16H2,1H3/b21-17-.
What are the key properties of (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one?
(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one has a molecular weight of 447.56 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one is sourced from PubChem (CID 139681869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).