About methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate
methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate (PubChem CID 88787331) has the molecular formula C28H23N3O6
and a molecular weight of 497.51 g/mol. Its IUPAC name is methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate.
Molecular Properties
| Compound Name | methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate |
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| PubChem CID | 88787331 |
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| Molecular Formula | C28H23N3O6 |
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| Molecular Weight | 497.51 g/mol |
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| Exact Mass | 497.16 |
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| IUPAC Name | methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate |
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| SMILES | COC(=O)C(c1ccccc1)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1/C=N/OCc1ccccc1 |
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| InChI | InChI=1S/C28H23N3O6/c1-36-28(35)23(19-12-6-3-7-13-19)30-22(16-29-37-17-18-10-4-2-5-11-18)24(27(30)34)31-25(32)20-14-8-9-15-21(20)26(31)33/h2-16,22-24H,17H2,1H3/b29-16+ |
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| InChIKey | ZMEJHDZHBZGHSV-MUFRIFMGSA-N |
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| XLogP | 2.98 |
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| TPSA | 105.58 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 497.51 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate (CID 88787331) is methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1/C=N/OCc1ccccc1.
What is the InChIKey of methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate?
The InChIKey is ZMEJHDZHBZGHSV-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-36-28(35)23(19-12-6-3-7-13-19)30-22(16-29-37-17-18-10-4-2-5-11-18)24(27(30)34)31-25(32)20-14-8-9-15-21(20)26(31)33/h2-16,22-24H,17H2,1H3/b29-16+.
What are the key properties of methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate?
methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate has a molecular weight of 497.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate is sourced from PubChem (CID 88787331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).