About (3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one
(3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one (PubChem CID 6015526) has the molecular formula C29H21Cl2NO2
and a molecular weight of 486.40 g/mol. Its IUPAC name is (3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one.
Molecular Properties
| Compound Name | (3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one |
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| PubChem CID | 6015526 |
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| Molecular Formula | C29H21Cl2NO2 |
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| Molecular Weight | 486.40 g/mol |
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| Exact Mass | 485.09 |
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| IUPAC Name | (3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one |
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| SMILES | Cc1ccc(C)c(N2C(=O)/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)C=C2c2ccccc2)c1 |
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| InChI | InChI=1S/C29H21Cl2NO2/c1-18-8-9-19(2)26(14-18)32-27(20-6-4-3-5-7-20)16-21(29(32)33)15-23-11-13-28(34-23)24-17-22(30)10-12-25(24)31/h3-17H,1-2H3/b21-15- |
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| InChIKey | SORNLOHJNWNQCK-QNGOZBTKSA-N |
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| XLogP | 8.34 |
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| TPSA | 33.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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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 | 486.40 |
| LogP ≤ 5 | 8.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one?
The IUPAC name of (3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one (CID 6015526) is (3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one.
What is the SMILES notation for (3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one?
The canonical SMILES for (3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one is Cc1ccc(C)c(N2C(=O)/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)C=C2c2ccccc2)c1.
What is the InChIKey of (3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one?
The InChIKey is SORNLOHJNWNQCK-QNGOZBTKSA-N. The full InChI is InChI=1S/C29H21Cl2NO2/c1-18-8-9-19(2)26(14-18)32-27(20-6-4-3-5-7-20)16-21(29(32)33)15-23-11-13-28(34-23)24-17-22(30)10-12-25(24)31/h3-17H,1-2H3/b21-15-.
What are the key properties of (3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one?
(3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one has a molecular weight of 486.40 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one is sourced from PubChem (CID 6015526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).