About 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate (PubChem CID 25055411) has the molecular formula C28H30Cl2FN3O5
and a molecular weight of 578.47 g/mol. Its IUPAC name is 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate.
Molecular Properties
| Compound Name | 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate |
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| PubChem CID | 25055411 |
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| Molecular Formula | C28H30Cl2FN3O5 |
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| Molecular Weight | 578.47 g/mol |
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| Exact Mass | 577.15 |
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| IUPAC Name | 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate |
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| SMILES | CCC1(C)CCC(C(C)(C)OC(=O)c2c(NC(=O)c3ccc(Cl)cc3Cl)nc(OC)n2-c2ccc(F)cc2)O1 |
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| InChI | InChI=1S/C28H30Cl2FN3O5/c1-6-28(4)14-13-21(38-28)27(2,3)39-25(36)22-23(32-24(35)19-12-7-16(29)15-20(19)30)33-26(37-5)34(22)18-10-8-17(31)9-11-18/h7-12,15,21H,6,13-14H2,1-5H3,(H,32,35) |
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| InChIKey | MAQDYDBYXYFNEY-UHFFFAOYSA-N |
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| XLogP | 6.86 |
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| TPSA | 91.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 578.47 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The IUPAC name of 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate (CID 25055411) is 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate.
What is the SMILES notation for 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The canonical SMILES for 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate is CCC1(C)CCC(C(C)(C)OC(=O)c2c(NC(=O)c3ccc(Cl)cc3Cl)nc(OC)n2-c2ccc(F)cc2)O1.
What is the InChIKey of 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The InChIKey is MAQDYDBYXYFNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O5/c1-6-28(4)14-13-21(38-28)27(2,3)39-25(36)22-23(32-24(35)19-12-7-16(29)15-20(19)30)33-26(37-5)34(22)18-10-8-17(31)9-11-18/h7-12,15,21H,6,13-14H2,1-5H3,(H,32,35).
What are the key properties of 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate has a molecular weight of 578.47 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate is sourced from PubChem (CID 25055411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).