About methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate
methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate (PubChem CID 126842887) has the molecular formula C31H21ClFNO5
and a molecular weight of 541.96 g/mol. Its IUPAC name is methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate.
Molecular Properties
| Compound Name | methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate |
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| PubChem CID | 126842887 |
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| Molecular Formula | C31H21ClFNO5 |
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| Molecular Weight | 541.96 g/mol |
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| Exact Mass | 541.11 |
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| IUPAC Name | methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate |
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| SMILES | COC(=O)c1cccc(-c2ccc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)C3c3cccc(F)c3)cc2)c1 |
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| InChI | InChI=1S/C31H21ClFNO5/c1-39-31(38)22-6-2-4-20(16-22)18-10-14-25(15-11-18)34-27(21-5-3-7-24(33)17-21)26(29(36)30(34)37)28(35)19-8-12-23(32)13-9-19/h2-17,27,35H,1H3/b28-26+ |
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| InChIKey | OBRZVYQFNDXUPE-BYCLXTJYSA-N |
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| XLogP | 6.56 |
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| TPSA | 83.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.96 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate (CID 126842887) is methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)C3c3cccc(F)c3)cc2)c1.
What is the InChIKey of methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate?
The InChIKey is OBRZVYQFNDXUPE-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H21ClFNO5/c1-39-31(38)22-6-2-4-20(16-22)18-10-14-25(15-11-18)34-27(21-5-3-7-24(33)17-21)26(29(36)30(34)37)28(35)19-8-12-23(32)13-9-19/h2-17,27,35H,1H3/b28-26+.
What are the key properties of methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate?
methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate has a molecular weight of 541.96 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]benzoate is sourced from PubChem (CID 126842887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).