About ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate
ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate (PubChem CID 4061028) has the molecular formula C28H39NO7
and a molecular weight of 501.62 g/mol. Its IUPAC name is ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate.
Molecular Properties
| Compound Name | ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate |
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| PubChem CID | 4061028 |
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| Molecular Formula | C28H39NO7 |
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| Molecular Weight | 501.62 g/mol |
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| Exact Mass | 501.27 |
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| IUPAC Name | ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate |
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| SMILES | CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C(C)(N=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O1 |
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| InChI | InChI=1S/C28H39NO7/c1-17-19(22(30)34-25(2,3)4)20(18-15-13-12-14-16-18)28(11,33-17)29-21(23(31)35-26(5,6)7)24(32)36-27(8,9)10/h12-16,20H,1-11H3 |
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| InChIKey | PCGZLSGFWVTUCK-UHFFFAOYSA-N |
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| XLogP | 5.26 |
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| TPSA | 100.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.62 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate?
The IUPAC name of ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate (CID 4061028) is ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate.
What is the SMILES notation for ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate?
The canonical SMILES for ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate is CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C(C)(N=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O1.
What is the InChIKey of ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate?
The InChIKey is PCGZLSGFWVTUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO7/c1-17-19(22(30)34-25(2,3)4)20(18-15-13-12-14-16-18)28(11,33-17)29-21(23(31)35-26(5,6)7)24(32)36-27(8,9)10/h12-16,20H,1-11H3.
What are the key properties of ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate?
ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate has a molecular weight of 501.62 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-3H-furan-2-yl]imino]propanedioate is sourced from PubChem (CID 4061028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).