About (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one
(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one (PubChem CID 6448403) has the molecular formula C28H26ClN3O4
and a molecular weight of 503.99 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one.
Molecular Properties
| Compound Name | (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one |
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| PubChem CID | 6448403 |
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| Molecular Formula | C28H26ClN3O4 |
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| Molecular Weight | 503.99 g/mol |
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| Exact Mass | 503.16 |
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| IUPAC Name | (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one |
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| SMILES | COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(N4CCOCC4)cc3)C2=O)cc1OC |
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| InChI | InChI=1S/C28H26ClN3O4/c1-34-25-12-3-19(18-26(25)35-2)17-24-28(33)32(27(30-24)20-4-6-21(29)7-5-20)23-10-8-22(9-11-23)31-13-15-36-16-14-31/h3-12,17-18H,13-16H2,1-2H3/b24-17- |
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| InChIKey | FLLKLLJBHZNRCH-ULJHMMPZSA-N |
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| XLogP | 5.03 |
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| TPSA | 63.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.99 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one?
The IUPAC name of (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one (CID 6448403) is (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one.
What is the SMILES notation for (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one?
The canonical SMILES for (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one is COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(N4CCOCC4)cc3)C2=O)cc1OC.
What is the InChIKey of (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one?
The InChIKey is FLLKLLJBHZNRCH-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c1-34-25-12-3-19(18-26(25)35-2)17-24-28(33)32(27(30-24)20-4-6-21(29)7-5-20)23-10-8-22(9-11-23)31-13-15-36-16-14-31/h3-12,17-18H,13-16H2,1-2H3/b24-17-.
What are the key properties of (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one?
(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one has a molecular weight of 503.99 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-4-one is sourced from PubChem (CID 6448403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).