5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole

C22H26N2O2 — CID 143701942

IUPAC5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(-c3ccccc3C)n2)ccc1CCCOC(C)C
InChIInChI=1S/C22H26N2O2/c1-15(2)25-13-7-9-18-11-12-19(14-17(18)4)21-23-22(26-24-21)20-10-6-5-8-16(20)3/h5-6,8,10-12,14-15H,7,9,13H2,1-4H3
InChIKeyUQJXCXMAIIUUPF-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.38
Rot. Bonds7

About 5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole

5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole (PubChem CID 143701942) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole
PubChem CID143701942
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(-c3ccccc3C)n2)ccc1CCCOC(C)C
InChIInChI=1S/C22H26N2O2/c1-15(2)25-13-7-9-18-11-12-19(14-17(18)4)21-23-22(26-24-21)20-10-6-5-8-16(20)3/h5-6,8,10-12,14-15H,7,9,13H2,1-4H3
InChIKeyUQJXCXMAIIUUPF-UHFFFAOYSA-N
XLogP5.38
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole (CID 143701942) is 5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2noc(-c3ccccc3C)n2)ccc1CCCOC(C)C.
What is the InChIKey of 5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is UQJXCXMAIIUUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-15(2)25-13-7-9-18-11-12-19(14-17(18)4)21-23-22(26-24-21)20-10-6-5-8-16(20)3/h5-6,8,10-12,14-15H,7,9,13H2,1-4H3.
What are the key properties of 5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole?
5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 350.46 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 143701942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).