3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol

C25H33N3O4 — CID 68762745

About 3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol

3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol (PubChem CID 68762745) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
• PubChem CID: 68762745
• Molecular Formula: C25H33N3O4
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.25
• IUPAC Name: 3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
• SMILES: CCc1cc(-c2nc(-c3cc(C)c(OCC(O)CO)c(CC)c3)no2)cnc1CC(C)C
• InChI: InChI=1S/C25H33N3O4/c1-6-17-10-20(12-26-22(17)8-15(3)4)25-27-24(28-32-25)19-9-16(5)23(18(7-2)11-19)31-14-21(30)13-29/h9-12,15,21,29-30H,6-8,13-14H2,1-5H3
• InChIKey: MFDFFWUZGMXSCX-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol?

The IUPAC name of 3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol (CID 68762745) is 3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol.

What is the SMILES notation for 3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol?

The canonical SMILES for 3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol is CCc1cc(-c2nc(-c3cc(C)c(OCC(O)CO)c(CC)c3)no2)cnc1CC(C)C.

What is the InChIKey of 3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol?

The InChIKey is MFDFFWUZGMXSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-6-17-10-20(12-26-22(17)8-15(3)4)25-27-24(28-32-25)19-9-16(5)23(18(7-2)11-19)31-14-21(30)13-29/h9-12,15,21,29-30H,6-8,13-14H2,1-5H3.

What are the key properties of 3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol?

3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol has a molecular weight of 439.56 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 68762745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).