4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole

C33H36N3O8P — CID 86605808

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
• PubChem CID: 86605808
• Molecular Formula: C33H36N3O8P
• Molecular Weight: 633.64 g/mol
• Exact Mass: 633.22
• 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
• SMILES: CCOc1cc(COc2nn(-c3ccccc3)cc2/C=C/P(=O)(OCC)OCC)ccc1OCc1nc(-c2ccco2)oc1C
• 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+
• InChIKey: MLMYPZVGAUNKPD-HTXNQAPBSA-N
• XLogP: 8.22
• TPSA: 120.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
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'}

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).