4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole

C33H34N3O8P — CID 86605897

About 4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole

4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole (PubChem CID 86605897) has the molecular formula C33H34N3O8P and a molecular weight of 631.62 g/mol. Its IUPAC name is 4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole.

Molecular Properties

• Compound Name: 4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
• PubChem CID: 86605897
• Molecular Formula: C33H34N3O8P
• Molecular Weight: 631.62 g/mol
• Exact Mass: 631.21
• IUPAC Name: 4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
• SMILES: CCOP(=O)(/C=C\c1cnc(-c2ccccc2)nc1OCc1ccc(OCc2nc(-c3ccco3)oc2C)c(OC)c1)OCC
• InChI: InChI=1S/C33H34N3O8P/c1-5-42-45(37,43-6-2)18-16-26-20-34-31(25-11-8-7-9-12-25)36-32(26)41-21-24-14-15-28(30(19-24)38-4)40-22-27-23(3)44-33(35-27)29-13-10-17-39-29/h7-20H,5-6,21-22H2,1-4H3/b18-16-
• InChIKey: ZQXNNBVWUWENTC-VLGSPTGOSA-N
• XLogP: 8.10
• TPSA: 128.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.62
LogP ≤ 5	8.10
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-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?

The IUPAC name of 4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole (CID 86605897) is 4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole.

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

The canonical SMILES for 4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole is CCOP(=O)(/C=C\c1cnc(-c2ccccc2)nc1OCc1ccc(OCc2nc(-c3ccco3)oc2C)c(OC)c1)OCC.

What is the InChIKey of 4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?

The InChIKey is ZQXNNBVWUWENTC-VLGSPTGOSA-N. The full InChI is InChI=1S/C33H34N3O8P/c1-5-42-45(37,43-6-2)18-16-26-20-34-31(25-11-8-7-9-12-25)36-32(26)41-21-24-14-15-28(30(19-24)38-4)40-22-27-23(3)44-33(35-27)29-13-10-17-39-29/h7-20H,5-6,21-22H2,1-4H3/b18-16-.

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

4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole has a molecular weight of 631.62 g/mol, XLogP of 8.10, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 86605897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).