About methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate (PubChem CID 122193487) has the molecular formula C35H30N2O7
and a molecular weight of 590.63 g/mol. Its IUPAC name is methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate |
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| PubChem CID | 122193487 |
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| Molecular Formula | C35H30N2O7 |
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| Molecular Weight | 590.63 g/mol |
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| Exact Mass | 590.21 |
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| IUPAC Name | methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate |
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| SMILES | COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)N(Cc4ccc(C(=O)OC)cc4)C(=O)N3Cc3ccccc3)cc2)cc1 |
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| InChI | InChI=1S/C35H30N2O7/c1-42-33(39)28-14-8-26(9-15-28)22-37-32(38)31(36(35(37)41)21-25-6-4-3-5-7-25)20-24-12-18-30(19-13-24)44-23-27-10-16-29(17-11-27)34(40)43-2/h3-20H,21-23H2,1-2H3/b31-20+ |
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| InChIKey | REXNCMSSHUHGFH-AJBULDERSA-N |
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| XLogP | 5.84 |
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| TPSA | 102.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.63 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', '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 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate (CID 122193487) is methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)N(Cc4ccc(C(=O)OC)cc4)C(=O)N3Cc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
The InChIKey is REXNCMSSHUHGFH-AJBULDERSA-N. The full InChI is InChI=1S/C35H30N2O7/c1-42-33(39)28-14-8-26(9-15-28)22-37-32(38)31(36(35(37)41)21-25-6-4-3-5-7-25)20-24-12-18-30(19-13-24)44-23-27-10-16-29(17-11-27)34(40)43-2/h3-20H,21-23H2,1-2H3/b31-20+.
What are the key properties of methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate has a molecular weight of 590.63 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 122193487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).