3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole

C21H22N2O3 — CID 126808388

IUPAC3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole
SMILESCC(c1ccccc1)c1nc(-c2ccc(OC3CCOCC3)cc2)no1
InChIInChI=1S/C21H22N2O3/c1-15(16-5-3-2-4-6-16)21-22-20(23-26-21)17-7-9-18(10-8-17)25-19-11-13-24-14-12-19/h2-10,15,19H,11-14H2,1H3
InChIKeyHSIGPEJJVXSJQJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.45
Rot. Bonds5

About 3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole

3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole (PubChem CID 126808388) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole
PubChem CID126808388
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole
SMILESCC(c1ccccc1)c1nc(-c2ccc(OC3CCOCC3)cc2)no1
InChIInChI=1S/C21H22N2O3/c1-15(16-5-3-2-4-6-16)21-22-20(23-26-21)17-7-9-18(10-8-17)25-19-11-13-24-14-12-19/h2-10,15,19H,11-14H2,1H3
InChIKeyHSIGPEJJVXSJQJ-UHFFFAOYSA-N
XLogP4.45
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole (CID 126808388) is 3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole is CC(c1ccccc1)c1nc(-c2ccc(OC3CCOCC3)cc2)no1.
What is the InChIKey of 3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole?
The InChIKey is HSIGPEJJVXSJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15(16-5-3-2-4-6-16)21-22-20(23-26-21)17-7-9-18(10-8-17)25-19-11-13-24-14-12-19/h2-10,15,19H,11-14H2,1H3.
What are the key properties of 3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole?
3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole has a molecular weight of 350.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxan-4-yloxy)phenyl]-5-(1-phenylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 126808388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).