About 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole (PubChem CID 86605833) has the molecular formula C32H35N4O8P
and a molecular weight of 634.63 g/mol. Its IUPAC name is 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole.
Molecular Properties
| Compound Name | 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole |
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| PubChem CID | 86605833 |
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| Molecular Formula | C32H35N4O8P |
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| Molecular Weight | 634.63 g/mol |
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| Exact Mass | 634.22 |
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| IUPAC Name | 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole |
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| SMILES | CCOP(=O)(/C=C/c1cn(Cc2cccnc2)nc1OCc1ccc(OCc2nc(-c3ccco3)oc2C)c(OC)c1)OCC |
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| InChI | InChI=1S/C32H35N4O8P/c1-5-42-45(37,43-6-2)16-13-26-20-36(19-25-9-7-14-33-18-25)35-31(26)41-21-24-11-12-28(30(17-24)38-4)40-22-27-23(3)44-32(34-27)29-10-8-15-39-29/h7-18,20H,5-6,19,21-22H2,1-4H3/b16-13+ |
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| InChIKey | NCTYRFFKQVPNFU-DTQAZKPQSA-N |
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| XLogP | 7.29 |
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| TPSA | 133.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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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 | 634.63 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Analyze 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]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-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?
The IUPAC name of 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole (CID 86605833) is 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole is CCOP(=O)(/C=C/c1cn(Cc2cccnc2)nc1OCc1ccc(OCc2nc(-c3ccco3)oc2C)c(OC)c1)OCC.
What is the InChIKey of 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?
The InChIKey is NCTYRFFKQVPNFU-DTQAZKPQSA-N. The full InChI is InChI=1S/C32H35N4O8P/c1-5-42-45(37,43-6-2)16-13-26-20-36(19-25-9-7-14-33-18-25)35-31(26)41-21-24-11-12-28(30(17-24)38-4)40-22-27-23(3)44-32(34-27)29-10-8-15-39-29/h7-18,20H,5-6,19,21-22H2,1-4H3/b16-13+.
What are the key properties of 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?
4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole has a molecular weight of 634.63 g/mol, XLogP of 7.29, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 86605833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).