3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole

C26H32N2O3 — CID 90091949

IUPAC3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole
SMILESCCc1cc(-c2noc(CCCCc3ccccc3)n2)ccc1COC1CCCCO1
InChIInChI=1S/C26H32N2O3/c1-2-21-18-22(15-16-23(21)19-30-25-14-8-9-17-29-25)26-27-24(31-28-26)13-7-6-12-20-10-4-3-5-11-20/h3-5,10-11,15-16,18,25H,2,6-9,12-14,17,19H2,1H3
InChIKeyNSGBDRVLHIPCCJ-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.91
Rot. Bonds10

About 3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole

3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole (PubChem CID 90091949) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole
PubChem CID90091949
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole
SMILESCCc1cc(-c2noc(CCCCc3ccccc3)n2)ccc1COC1CCCCO1
InChIInChI=1S/C26H32N2O3/c1-2-21-18-22(15-16-23(21)19-30-25-14-8-9-17-29-25)26-27-24(31-28-26)13-7-6-12-20-10-4-3-5-11-20/h3-5,10-11,15-16,18,25H,2,6-9,12-14,17,19H2,1H3
InChIKeyNSGBDRVLHIPCCJ-UHFFFAOYSA-N
XLogP5.91
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-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 3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole (CID 90091949) is 3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole is CCc1cc(-c2noc(CCCCc3ccccc3)n2)ccc1COC1CCCCO1.
What is the InChIKey of 3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole?
The InChIKey is NSGBDRVLHIPCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-2-21-18-22(15-16-23(21)19-30-25-14-8-9-17-29-25)26-27-24(31-28-26)13-7-6-12-20-10-4-3-5-11-20/h3-5,10-11,15-16,18,25H,2,6-9,12-14,17,19H2,1H3.
What are the key properties of 3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole?
3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole has a molecular weight of 420.55 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-(oxan-2-yloxymethyl)phenyl]-5-(4-phenylbutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 90091949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).