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

C25H33N3O4 — CID 68555668

IUPAC3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol
SMILESCCCc1cc(-c2noc(-c3cc(C)nc(CC(C)C)c3)n2)cc(C)c1OCC(O)CO
InChIInChI=1S/C25H33N3O4/c1-6-7-18-11-19(9-16(4)23(18)31-14-22(30)13-29)24-27-25(32-28-24)20-10-17(5)26-21(12-20)8-15(2)3/h9-12,15,22,29-30H,6-8,13-14H2,1-5H3
InChIKeyRZXCDDGZKSAWCB-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.30
Rot. Bonds10

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

3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol (PubChem CID 68555668) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol
PubChem CID68555668
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol
SMILESCCCc1cc(-c2noc(-c3cc(C)nc(CC(C)C)c3)n2)cc(C)c1OCC(O)CO
InChIInChI=1S/C25H33N3O4/c1-6-7-18-11-19(9-16(4)23(18)31-14-22(30)13-29)24-27-25(32-28-24)20-10-17(5)26-21(12-20)8-15(2)3/h9-12,15,22,29-30H,6-8,13-14H2,1-5H3
InChIKeyRZXCDDGZKSAWCB-UHFFFAOYSA-N
XLogP4.30
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol (CID 68555668) is 3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol is CCCc1cc(-c2noc(-c3cc(C)nc(CC(C)C)c3)n2)cc(C)c1OCC(O)CO.
What is the InChIKey of 3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol?
The InChIKey is RZXCDDGZKSAWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-6-7-18-11-19(9-16(4)23(18)31-14-22(30)13-29)24-27-25(32-28-24)20-10-17(5)26-21(12-20)8-15(2)3/h9-12,15,22,29-30H,6-8,13-14H2,1-5H3.
What are the key properties of 3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol?
3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol has a molecular weight of 439.56 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol is sourced from PubChem (CID 68555668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).