About methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate
methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate (PubChem CID 10054387) has the molecular formula C37H40N4O4
and a molecular weight of 604.75 g/mol. Its IUPAC name is methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate |
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| PubChem CID | 10054387 |
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| Molecular Formula | C37H40N4O4 |
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| Molecular Weight | 604.75 g/mol |
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| Exact Mass | 604.30 |
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| IUPAC Name | methyl 4-[[5-[(Z)-(3-benzhydryl-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)N2C(c2ccccc2)c2ccccc2)n1Cc1ccc(C(=O)OC)cc1 |
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| InChI | InChI=1S/C37H40N4O4/c1-4-6-18-33-38-25-31(40(33)26-27-19-21-30(22-20-27)36(43)45-3)24-32-35(42)39(23-7-5-2)37(44)41(32)34(28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-17,19-22,24-25,34H,4-7,18,23,26H2,1-3H3/b32-24- |
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| InChIKey | AFEZFXAMXLGUTD-TZHWMEPESA-N |
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| XLogP | 7.26 |
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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 | 13 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.75 |
| LogP ≤ 5 | 7.26 |
| 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-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate (CID 10054387) is methyl 4-[[5-[(Z)-(3-benzhydryl-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-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2C(c2ccccc2)c2ccccc2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate?
The InChIKey is AFEZFXAMXLGUTD-TZHWMEPESA-N. The full InChI is InChI=1S/C37H40N4O4/c1-4-6-18-33-38-25-31(40(33)26-27-19-21-30(22-20-27)36(43)45-3)24-32-35(42)39(23-7-5-2)37(44)41(32)34(28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-17,19-22,24-25,34H,4-7,18,23,26H2,1-3H3/b32-24-.
What are the key properties of methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate?
methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate has a molecular weight of 604.75 g/mol, XLogP of 7.26, 13 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-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10054387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).