3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole

C22H22N4O3 — CID 71581982

IUPAC3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cc(C)c(OCCCc3noc(-c4ccccc4)n3)c(C)c2)no1
InChIInChI=1S/C22H22N4O3/c1-14-12-18(21-23-16(3)28-26-21)13-15(2)20(14)27-11-7-10-19-24-22(29-25-19)17-8-5-4-6-9-17/h4-6,8-9,12-13H,7,10-11H2,1-3H3
InChIKeyJLWJAHHVHZJOMV-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.72
Rot. Bonds7

About 3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole

3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 71581982) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID71581982
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cc(C)c(OCCCc3noc(-c4ccccc4)n3)c(C)c2)no1
InChIInChI=1S/C22H22N4O3/c1-14-12-18(21-23-16(3)28-26-21)13-15(2)20(14)27-11-7-10-19-24-22(29-25-19)17-8-5-4-6-9-17/h4-6,8-9,12-13H,7,10-11H2,1-3H3
InChIKeyJLWJAHHVHZJOMV-UHFFFAOYSA-N
XLogP4.72
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole (CID 71581982) is 3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole is Cc1nc(-c2cc(C)c(OCCCc3noc(-c4ccccc4)n3)c(C)c2)no1.
What is the InChIKey of 3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is JLWJAHHVHZJOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-12-18(21-23-16(3)28-26-21)13-15(2)20(14)27-11-7-10-19-24-22(29-25-19)17-8-5-4-6-9-17/h4-6,8-9,12-13H,7,10-11H2,1-3H3.
What are the key properties of 3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole?
3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 390.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 71581982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).