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

C33H35N4O7P — CID 86605854

About 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole

4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole (PubChem CID 86605854) has the molecular formula C33H35N4O7P and a molecular weight of 630.64 g/mol. Its IUPAC name is 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole.

Molecular Properties

• Compound Name: 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole
• PubChem CID: 86605854
• Molecular Formula: C33H35N4O7P
• Molecular Weight: 630.64 g/mol
• Exact Mass: 630.22
• IUPAC Name: 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole
• SMILES: CCOP(=O)(/C=C/c1cn(-c2ccccc2)nc1OCc1ccc(OCc2nc(-c3cccnc3)oc2C)c(OC)c1)OCC
• InChI: InChI=1S/C33H35N4O7P/c1-5-42-45(38,43-6-2)18-16-27-21-37(28-12-8-7-9-13-28)36-33(27)41-22-25-14-15-30(31(19-25)39-4)40-23-29-24(3)44-32(35-29)26-11-10-17-34-20-26/h7-21H,5-6,22-23H2,1-4H3/b18-16+
• InChIKey: DQXCDROCWLBBJJ-FBMGVBCBSA-N
• XLogP: 7.63
• TPSA: 119.96 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.64
LogP ≤ 5	7.63
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-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole?

The IUPAC name of 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole (CID 86605854) is 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole.

What is the SMILES notation for 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole?

The canonical SMILES for 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole is CCOP(=O)(/C=C/c1cn(-c2ccccc2)nc1OCc1ccc(OCc2nc(-c3cccnc3)oc2C)c(OC)c1)OCC.

What is the InChIKey of 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole?

The InChIKey is DQXCDROCWLBBJJ-FBMGVBCBSA-N. The full InChI is InChI=1S/C33H35N4O7P/c1-5-42-45(38,43-6-2)18-16-27-21-37(28-12-8-7-9-13-28)36-33(27)41-22-25-14-15-30(31(19-25)39-4)40-23-29-24(3)44-32(35-29)26-11-10-17-34-20-26/h7-21H,5-6,22-23H2,1-4H3/b18-16+.

What are the key properties of 4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole?

4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole has a molecular weight of 630.64 g/mol, XLogP of 7.63, 15 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-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole is sourced from PubChem (CID 86605854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).