dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate

C38H33F6N6O5P — CID 22266795

About dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate

dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate (PubChem CID 22266795) has the molecular formula C38H33F6N6O5P and a molecular weight of 798.68 g/mol. Its IUPAC name is dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate
• PubChem CID: 22266795
• Molecular Formula: C38H33F6N6O5P
• Molecular Weight: 798.68 g/mol
• Exact Mass: 798.22
• IUPAC Name: dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate
• SMILES: O=P(OCc1ccccc1)(OCc1ccccc1)OC(Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)n1)c1ccc(F)cc1F
• InChI: InChI=1S/C38H33F6N6O5P/c39-31-14-17-33(34(40)19-31)37(22-49-26-45-25-47-49,55-56(51,53-20-29-7-3-1-4-8-29)54-21-30-9-5-2-6-10-30)23-50-27-46-35(48-50)18-13-28-11-15-32(16-12-28)52-24-38(43,44)36(41)42/h1-19,25-27,36H,20-24H2/b18-13+
• InChIKey: CQZBWFZYDKTZAW-QGOAFFKASA-N
• XLogP: 8.75
• TPSA: 115.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.68
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate?

The IUPAC name of dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate (CID 22266795) is dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate.

What is the SMILES notation for dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate?

The canonical SMILES for dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)OC(Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)n1)c1ccc(F)cc1F.

What is the InChIKey of dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate?

The InChIKey is CQZBWFZYDKTZAW-QGOAFFKASA-N. The full InChI is InChI=1S/C38H33F6N6O5P/c39-31-14-17-33(34(40)19-31)37(22-49-26-45-25-47-49,55-56(51,53-20-29-7-3-1-4-8-29)54-21-30-9-5-2-6-10-30)23-50-27-46-35(48-50)18-13-28-11-15-32(16-12-28)52-24-38(43,44)36(41)42/h1-19,25-27,36H,20-24H2/b18-13+.

What are the key properties of dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate?

dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate has a molecular weight of 798.68 g/mol, XLogP of 8.75, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] phosphate is sourced from PubChem (CID 22266795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).