About 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole (PubChem CID 86605808) has the molecular formula C33H36N3O8P
and a molecular weight of 633.64 g/mol. Its IUPAC name is 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole.
Molecular Properties
| Compound Name | 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole |
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| PubChem CID | 86605808 |
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| Molecular Formula | C33H36N3O8P |
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| Molecular Weight | 633.64 g/mol |
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| Exact Mass | 633.22 |
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| IUPAC Name | 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole |
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| SMILES | CCOc1cc(COc2nn(-c3ccccc3)cc2/C=C/P(=O)(OCC)OCC)ccc1OCc1nc(-c2ccco2)oc1C |
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| InChI | InChI=1S/C33H36N3O8P/c1-5-38-31-20-25(15-16-29(31)40-23-28-24(4)44-33(34-28)30-14-11-18-39-30)22-41-32-26(17-19-45(37,42-6-2)43-7-3)21-36(35-32)27-12-9-8-10-13-27/h8-21H,5-7,22-23H2,1-4H3/b19-17+ |
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| InChIKey | MLMYPZVGAUNKPD-HTXNQAPBSA-N |
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| XLogP | 8.22 |
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| TPSA | 120.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 633.64 |
| LogP ≤ 5 | 8.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Analyze 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?
The IUPAC name of 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole (CID 86605808) is 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole is CCOc1cc(COc2nn(-c3ccccc3)cc2/C=C/P(=O)(OCC)OCC)ccc1OCc1nc(-c2ccco2)oc1C.
What is the InChIKey of 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?
The InChIKey is MLMYPZVGAUNKPD-HTXNQAPBSA-N. The full InChI is InChI=1S/C33H36N3O8P/c1-5-38-31-20-25(15-16-29(31)40-23-28-24(4)44-33(34-28)30-14-11-18-39-30)22-41-32-26(17-19-45(37,42-6-2)43-7-3)21-36(35-32)27-12-9-8-10-13-27/h8-21H,5-7,22-23H2,1-4H3/b19-17+.
What are the key properties of 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?
4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole has a molecular weight of 633.64 g/mol, XLogP of 8.22, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 86605808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).