About tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate
tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate (PubChem CID 58611877) has the molecular formula C40H43NO5
and a molecular weight of 617.79 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate.
Molecular Properties
| Compound Name | tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate |
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| PubChem CID | 58611877 |
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| Molecular Formula | C40H43NO5 |
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| Molecular Weight | 617.79 g/mol |
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| Exact Mass | 617.31 |
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| IUPAC Name | tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate |
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| SMILES | CC(C)(C)OC(=O)c1ccc(C2(C(=O)Cc3ccc(/C(=N/OCc4ccccc4)OCc4ccccc4)cc3)CCCCC2)cc1 |
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| InChI | InChI=1S/C40H43NO5/c1-39(2,3)46-38(43)34-21-23-35(24-22-34)40(25-11-6-12-26-40)36(42)27-30-17-19-33(20-18-30)37(44-28-31-13-7-4-8-14-31)41-45-29-32-15-9-5-10-16-32/h4-5,7-10,13-24H,6,11-12,25-29H2,1-3H3/b41-37- |
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| InChIKey | VJWXUAIAELVHBJ-PEBWWBBQSA-N |
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| XLogP | 8.75 |
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| TPSA | 74.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 617.79 |
| LogP ≤ 5 | 8.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'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 tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate?
The IUPAC name of tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate (CID 58611877) is tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate.
What is the SMILES notation for tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate?
The canonical SMILES for tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate is CC(C)(C)OC(=O)c1ccc(C2(C(=O)Cc3ccc(/C(=N/OCc4ccccc4)OCc4ccccc4)cc3)CCCCC2)cc1.
What is the InChIKey of tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate?
The InChIKey is VJWXUAIAELVHBJ-PEBWWBBQSA-N. The full InChI is InChI=1S/C40H43NO5/c1-39(2,3)46-38(43)34-21-23-35(24-22-34)40(25-11-6-12-26-40)36(42)27-30-17-19-33(20-18-30)37(44-28-31-13-7-4-8-14-31)41-45-29-32-15-9-5-10-16-32/h4-5,7-10,13-24H,6,11-12,25-29H2,1-3H3/b41-37-.
What are the key properties of tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate?
tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate has a molecular weight of 617.79 g/mol, XLogP of 8.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate is sourced from PubChem (CID 58611877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).