About methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate
methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10369479) has the molecular formula C30H42N4O4
and a molecular weight of 522.69 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate |
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| PubChem CID | 10369479 |
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| Molecular Formula | C30H42N4O4 |
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| Molecular Weight | 522.69 g/mol |
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| Exact Mass | 522.32 |
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| IUPAC Name | methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate |
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| SMILES | CCCCCCN1C(=O)N(CCCC)C(=O)/C1=C/c1cnc(CCCC)n1Cc1ccc(C(=O)OC)cc1 |
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| InChI | InChI=1S/C30H42N4O4/c1-5-8-11-12-19-32-26(28(35)33(30(32)37)18-10-7-3)20-25-21-31-27(13-9-6-2)34(25)22-23-14-16-24(17-15-23)29(36)38-4/h14-17,20-21H,5-13,18-19,22H2,1-4H3/b26-20- |
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| InChIKey | CMECCSRIBZAWQV-QOMWVZHYSA-N |
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| XLogP | 6.05 |
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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 | 15 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.69 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate (CID 10369479) is methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate is CCCCCCN1C(=O)N(CCCC)C(=O)/C1=C/c1cnc(CCCC)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is CMECCSRIBZAWQV-QOMWVZHYSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-5-8-11-12-19-32-26(28(35)33(30(32)37)18-10-7-3)20-25-21-31-27(13-9-6-2)34(25)22-23-14-16-24(17-15-23)29(36)38-4/h14-17,20-21H,5-13,18-19,22H2,1-4H3/b26-20-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 522.69 g/mol, XLogP of 6.05, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(Z)-(1-butyl-3-hexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10369479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).