3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile

C18H23N3O4 — CID 166216900

IUPAC3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1nc(C(C)OCC(C)C)no1
InChIInChI=1S/C18H23N3O4/c1-5-22-16-8-14(9-19)6-7-15(16)24-11-17-20-18(21-25-17)13(4)23-10-12(2)3/h6-8,12-13H,5,10-11H2,1-4H3
InChIKeyWHQNZPUNVWGJOW-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.65
Rot. Bonds9

About 3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile

3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile (PubChem CID 166216900) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
PubChem CID166216900
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1nc(C(C)OCC(C)C)no1
InChIInChI=1S/C18H23N3O4/c1-5-22-16-8-14(9-19)6-7-15(16)24-11-17-20-18(21-25-17)13(4)23-10-12(2)3/h6-8,12-13H,5,10-11H2,1-4H3
InChIKeyWHQNZPUNVWGJOW-UHFFFAOYSA-N
XLogP3.65
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile?
The IUPAC name of 3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile (CID 166216900) is 3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile?
The canonical SMILES for 3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile is CCOc1cc(C#N)ccc1OCc1nc(C(C)OCC(C)C)no1.
What is the InChIKey of 3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile?
The InChIKey is WHQNZPUNVWGJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-5-22-16-8-14(9-19)6-7-15(16)24-11-17-20-18(21-25-17)13(4)23-10-12(2)3/h6-8,12-13H,5,10-11H2,1-4H3.
What are the key properties of 3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile?
3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile is sourced from PubChem (CID 166216900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).