3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole

C18H17ClN2O2 — CID 876420

IUPAC3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1ccc(OCc2nc(Cc3ccc(Cl)cc3)no2)c(C)c1
InChIInChI=1S/C18H17ClN2O2/c1-12-3-8-16(13(2)9-12)22-11-18-20-17(21-23-18)10-14-4-6-15(19)7-5-14/h3-9H,10-11H2,1-2H3
InChIKeyVJAOOXXAFLZIFD-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.51
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole

3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 876420) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID876420
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1ccc(OCc2nc(Cc3ccc(Cl)cc3)no2)c(C)c1
InChIInChI=1S/C18H17ClN2O2/c1-12-3-8-16(13(2)9-12)22-11-18-20-17(21-23-18)10-14-4-6-15(19)7-5-14/h3-9H,10-11H2,1-2H3
InChIKeyVJAOOXXAFLZIFD-UHFFFAOYSA-N
XLogP4.51
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole (CID 876420) is 3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole is Cc1ccc(OCc2nc(Cc3ccc(Cl)cc3)no2)c(C)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is VJAOOXXAFLZIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-12-3-8-16(13(2)9-12)22-11-18-20-17(21-23-18)10-14-4-6-15(19)7-5-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole?
3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 328.80 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 876420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).