About methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate
methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 11540533) has the molecular formula C23H33N2O8P
and a molecular weight of 496.50 g/mol. Its IUPAC name is methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate.
Molecular Properties
| Compound Name | methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate |
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| PubChem CID | 11540533 |
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| Molecular Formula | C23H33N2O8P |
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| Molecular Weight | 496.50 g/mol |
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| Exact Mass | 496.20 |
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| IUPAC Name | methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate |
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| SMILES | COC(=O)C(C)(C)NP(=O)(C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)ON=C(C)C |
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| InChI | InChI=1S/C23H33N2O8P/c1-13(2)24-33-34(29,25-23(5,6)22(28)31-8)12-14(3)9-10-16-19(26)18-17(11-32-21(18)27)15(4)20(16)30-7/h9,26H,10-12H2,1-8H3,(H,25,29)/b14-9+ |
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| InChIKey | RIPKMJOLXQABLH-NTEUORMPSA-N |
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| XLogP | 4.02 |
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| TPSA | 132.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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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 | 496.50 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Analyze methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate (CID 11540533) is methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NP(=O)(C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)ON=C(C)C.
What is the InChIKey of methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate?
The InChIKey is RIPKMJOLXQABLH-NTEUORMPSA-N. The full InChI is InChI=1S/C23H33N2O8P/c1-13(2)24-33-34(29,25-23(5,6)22(28)31-8)12-14(3)9-10-16-19(26)18-17(11-32-21(18)27)15(4)20(16)30-7/h9,26H,10-12H2,1-8H3,(H,25,29)/b14-9+.
What are the key properties of methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate?
methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 496.50 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 11540533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).