3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole

C15H16N2O4 — CID 146098585

IUPAC3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole
SMILESc1cc(-c2noc(C3CCCO3)n2)ccc1OCC1CO1
InChIInChI=1S/C15H16N2O4/c1-2-13(18-7-1)15-16-14(17-21-15)10-3-5-11(6-4-10)19-8-12-9-20-12/h3-6,12-13H,1-2,7-9H2
InChIKeyJQOURJUVKQYZQF-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.37
Rot. Bonds5

About 3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole

3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole (PubChem CID 146098585) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole
PubChem CID146098585
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole
SMILESc1cc(-c2noc(C3CCCO3)n2)ccc1OCC1CO1
InChIInChI=1S/C15H16N2O4/c1-2-13(18-7-1)15-16-14(17-21-15)10-3-5-11(6-4-10)19-8-12-9-20-12/h3-6,12-13H,1-2,7-9H2
InChIKeyJQOURJUVKQYZQF-UHFFFAOYSA-N
XLogP2.37
TPSA69.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-methoxyethoxy)phenyl]-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 95314954
3-(4-fluorosulfonyloxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole
CID 154879901
N-cyclopropyl-N-methyl-2-[4-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 56801279
5-[(2R)-oxolan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95953302
5-methyl-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-1,2,4-oxadiazole
CID 95265259
methyl 4-[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]benzoate
CID 129370564
3-(4-methylsulfonylphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 124505405
5-(oxolan-2-yl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 45208254
3-[4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)oxyphenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole
CID 133294645
3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole
CID 133299444
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
5-methyl-2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidine
CID 59790994

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole (CID 146098585) is 3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole is c1cc(-c2noc(C3CCCO3)n2)ccc1OCC1CO1.
What is the InChIKey of 3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole?
The InChIKey is JQOURJUVKQYZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-13(18-7-1)15-16-14(17-21-15)10-3-5-11(6-4-10)19-8-12-9-20-12/h3-6,12-13H,1-2,7-9H2.
What are the key properties of 3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole?
3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole has a molecular weight of 288.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 146098585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).