About methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate
methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate (PubChem CID 10324657) has the molecular formula C31H36N4O4
and a molecular weight of 528.65 g/mol. Its IUPAC name is methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate |
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| PubChem CID | 10324657 |
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| Molecular Formula | C31H36N4O4 |
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| Molecular Weight | 528.65 g/mol |
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| Exact Mass | 528.27 |
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| IUPAC Name | methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate |
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| SMILES | CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccccc2)n1Cc1ccc(C(=O)OC)cc1 |
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| InChI | InChI=1S/C31H36N4O4/c1-4-6-13-28-32-20-26(34(28)21-24-14-16-25(17-15-24)30(37)39-3)19-27-29(36)33(18-7-5-2)31(38)35(27)22-23-11-9-8-10-12-23/h8-12,14-17,19-20H,4-7,13,18,21-22H2,1-3H3/b27-19- |
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| InChIKey | NVNWLRVYOZFSBO-DIBXZPPDSA-N |
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| XLogP | 5.67 |
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| TPSA | 84.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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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 | 528.65 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate (CID 10324657) is methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccccc2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate?
The InChIKey is NVNWLRVYOZFSBO-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-4-6-13-28-32-20-26(34(28)21-24-14-16-25(17-15-24)30(37)39-3)19-27-29(36)33(18-7-5-2)31(38)35(27)22-23-11-9-8-10-12-23/h8-12,14-17,19-20H,4-7,13,18,21-22H2,1-3H3/b27-19-.
What are the key properties of methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate?
methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate has a molecular weight of 528.65 g/mol, XLogP of 5.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(Z)-(3-benzyl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10324657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).