tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate

C76H110F4N8O27 — CID 161372602

About tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate

tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate (PubChem CID 161372602) has the molecular formula C76H110F4N8O27 and a molecular weight of 1643.74 g/mol. Its IUPAC name is tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate.

Molecular Properties

• Compound Name: tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate
• PubChem CID: 161372602
• Molecular Formula: C76H110F4N8O27
• Molecular Weight: 1643.74 g/mol
• Exact Mass: 1642.74
• IUPAC Name: tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate
• SMILES: COCCOCCOCCO.COCCOCCOCCOC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.COCCOCCOCCOCCO.COCCOCCOCCOCCOCCO.Cc1noc(-c2ccccc2F)n1.Cc1noc(-c2ccccc2F)n1.Cc1noc(-c2ccccc2F)n1.O.O.O
• InChI: InChI=1S/C22H23FN2O6.C11H24O6.3C9H7FN2O.C9H20O5.C7H16O4.3H2O/c1-27-9-10-28-11-12-29-13-14-30-22(26)17-6-4-5-16(15-17)20-24-21(31-25-20)18-7-2-3-8-19(18)23;1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12;3*1-6-11-9(13-12-6)7-4-2-3-5-8(7)10;1-11-4-5-13-8-9-14-7-6-12-3-2-10;1-9-4-5-11-7-6-10-3-2-8;;;/h2-8,15H,9-14H2,1H3;12H,2-11H2,1H3;3*2-5H,1H3;10H,2-9H2,1H3;8H,2-7H2,1H3;3*1H2
• InChIKey: VBDKOQIOBUXBNB-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 475.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.74
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate?

The IUPAC name of tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate (CID 161372602) is tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate.

What is the SMILES notation for tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate?

The canonical SMILES for tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate is COCCOCCOCCO.COCCOCCOCCOC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.COCCOCCOCCOCCO.COCCOCCOCCOCCOCCO.Cc1noc(-c2ccccc2F)n1.Cc1noc(-c2ccccc2F)n1.Cc1noc(-c2ccccc2F)n1.O.O.O.

What is the InChIKey of tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate?

The InChIKey is VBDKOQIOBUXBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O6.C11H24O6.3C9H7FN2O.C9H20O5.C7H16O4.3H2O/c1-27-9-10-28-11-12-29-13-14-30-22(26)17-6-4-5-16(15-17)20-24-21(31-25-20)18-7-2-3-8-19(18)23;1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12;3*1-6-11-9(13-12-6)7-4-2-3-5-8(7)10;1-11-4-5-13-8-9-14-7-6-12-3-2-10;1-9-4-5-11-7-6-10-3-2-8;;;/h2-8,15H,9-14H2,1H3;12H,2-11H2,1H3;3*2-5H,1H3;10H,2-9H2,1H3;8H,2-7H2,1H3;3*1H2.

What are the key properties of tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate?

tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate has a molecular weight of 1643.74 g/mol, XLogP of 6.48, 48 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tris(5-(2-fluorophenyl)-3-methyl-1,2,4-oxadiazole);2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate;trihydrate is sourced from PubChem (CID 161372602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).