5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole

C20H23ClN2O — CID 71554330

IUPAC5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole
SMILESCCCCN1C(c2cccc(Cl)c2)=NOC1(C)Cc1ccccc1
InChIInChI=1S/C20H23ClN2O/c1-3-4-13-23-19(17-11-8-12-18(21)14-17)22-24-20(23,2)15-16-9-6-5-7-10-16/h5-12,14H,3-4,13,15H2,1-2H3
InChIKeyGDNMNQUUXVPNKT-UHFFFAOYSA-N
MW342.87 g/mol
LogP5.09
Rot. Bonds6

About 5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole

5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole (PubChem CID 71554330) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is 5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole
PubChem CID71554330
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole
SMILESCCCCN1C(c2cccc(Cl)c2)=NOC1(C)Cc1ccccc1
InChIInChI=1S/C20H23ClN2O/c1-3-4-13-23-19(17-11-8-12-18(21)14-17)22-24-20(23,2)15-16-9-6-5-7-10-16/h5-12,14H,3-4,13,15H2,1-2H3
InChIKeyGDNMNQUUXVPNKT-UHFFFAOYSA-N
XLogP5.09
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.87
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole (CID 71554330) is 5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole is CCCCN1C(c2cccc(Cl)c2)=NOC1(C)Cc1ccccc1.
What is the InChIKey of 5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole?
The InChIKey is GDNMNQUUXVPNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-3-4-13-23-19(17-11-8-12-18(21)14-17)22-24-20(23,2)15-16-9-6-5-7-10-16/h5-12,14H,3-4,13,15H2,1-2H3.
What are the key properties of 5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole?
5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole has a molecular weight of 342.87 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 71554330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).