4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole

C33H33N2O7P — CID 91507825

About 4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole

4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole (PubChem CID 91507825) has the molecular formula C33H33N2O7P and a molecular weight of 600.61 g/mol. Its IUPAC name is 4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole.

Molecular Properties

• Compound Name: 4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole
• PubChem CID: 91507825
• Molecular Formula: C33H33N2O7P
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.20
• IUPAC Name: 4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole
• SMILES: CCOP(=O)(C=Cc1nc(-c2ccccc2)oc1COc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)OCC
• InChI: InChI=1S/C33H33N2O7P/c1-4-39-43(36,40-5-2)21-20-29-31(42-33(34-29)26-14-10-7-11-15-26)23-38-28-18-16-27(17-19-28)37-22-30-24(3)41-32(35-30)25-12-8-6-9-13-25/h6-21H,4-5,22-23H2,1-3H3
• InChIKey: DYGOUHPDPIVLEC-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 106.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole?

The IUPAC name of 4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole (CID 91507825) is 4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole.

What is the SMILES notation for 4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole?

The canonical SMILES for 4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole is CCOP(=O)(C=Cc1nc(-c2ccccc2)oc1COc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)OCC.

What is the InChIKey of 4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole?

The InChIKey is DYGOUHPDPIVLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N2O7P/c1-4-39-43(36,40-5-2)21-20-29-31(42-33(34-29)26-14-10-7-11-15-26)23-38-28-18-16-27(17-19-28)37-22-30-24(3)41-32(35-30)25-12-8-6-9-13-25/h6-21H,4-5,22-23H2,1-3H3.

What are the key properties of 4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole?

4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole has a molecular weight of 600.61 g/mol, XLogP of 8.70, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 91507825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).