About [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate (PubChem CID 10719065) has the molecular formula C27H33NO6
and a molecular weight of 467.56 g/mol. Its IUPAC name is [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate.
Molecular Properties
| Compound Name | [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate |
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| PubChem CID | 10719065 |
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| Molecular Formula | C27H33NO6 |
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| Molecular Weight | 467.56 g/mol |
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| Exact Mass | 467.23 |
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| IUPAC Name | [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate |
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| SMILES | COCCO/N=C(\OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1 |
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| InChI | InChI=1S/C27H33NO6/c1-26(2,3)22(29)18-8-12-20(13-9-18)24(28-33-17-16-32-7)34-25(31)21-14-10-19(11-15-21)23(30)27(4,5)6/h8-15H,16-17H2,1-7H3/b28-24- |
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| InChIKey | GQPLZMWENULOAM-COOPMVRXSA-N |
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| XLogP | 5.33 |
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| TPSA | 91.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.56 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The IUPAC name of [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate (CID 10719065) is [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate.
What is the SMILES notation for [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The canonical SMILES for [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate is COCCO/N=C(\OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The InChIKey is GQPLZMWENULOAM-COOPMVRXSA-N. The full InChI is InChI=1S/C27H33NO6/c1-26(2,3)22(29)18-8-12-20(13-9-18)24(28-33-17-16-32-7)34-25(31)21-14-10-19(11-15-21)23(30)27(4,5)6/h8-15H,16-17H2,1-7H3/b28-24-.
What are the key properties of [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate has a molecular weight of 467.56 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate is sourced from PubChem (CID 10719065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).