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

C32H35N4O8P — CID 86605833

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
• PubChem CID: 86605833
• Molecular Formula: C32H35N4O8P
• Molecular Weight: 634.63 g/mol
• Exact Mass: 634.22
• 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
• SMILES: CCOP(=O)(/C=C/c1cn(Cc2cccnc2)nc1OCc1ccc(OCc2nc(-c3ccco3)oc2C)c(OC)c1)OCC
• 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+
• InChIKey: NCTYRFFKQVPNFU-DTQAZKPQSA-N
• XLogP: 7.29
• TPSA: 133.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
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'}

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).