tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate

C25H29F3N3O7P — CID 170637036

About tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate

tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 170637036) has the molecular formula C25H29F3N3O7P and a molecular weight of 571.49 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate
• PubChem CID: 170637036
• Molecular Formula: C25H29F3N3O7P
• Molecular Weight: 571.49 g/mol
• Exact Mass: 571.17
• IUPAC Name: tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate
• SMILES: CCOP(=O)(OCC)C(Cc1nc(-c2ccc(Oc3ccnc(C(F)(F)F)c3)cc2)no1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29F3N3O7P/c1-6-34-39(33,35-7-2)19(23(32)37-24(3,4)5)15-21-30-22(31-38-21)16-8-10-17(11-9-16)36-18-12-13-29-20(14-18)25(26,27)28/h8-14,19H,6-7,15H2,1-5H3
• InChIKey: PWUBEYBFEJFCRH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 122.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate?

The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 170637036) is tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate.

What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate?

The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate is CCOP(=O)(OCC)C(Cc1nc(-c2ccc(Oc3ccnc(C(F)(F)F)c3)cc2)no1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate?

The InChIKey is PWUBEYBFEJFCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N3O7P/c1-6-34-39(33,35-7-2)19(23(32)37-24(3,4)5)15-21-30-22(31-38-21)16-8-10-17(11-9-16)36-18-12-13-29-20(14-18)25(26,27)28/h8-14,19H,6-7,15H2,1-5H3.

What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate?

tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 571.49 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 170637036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).