2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole

C23H18ClN3O2 — CID 67124752

IUPAC2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(C(=Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc2)o1
InChIInChI=1S/C23H18ClN3O2/c1-16-26-27-23(29-16)22(14-17-5-9-19(24)10-6-17)18-7-11-21(12-8-18)28-15-20-4-2-3-13-25-20/h2-14H,15H2,1H3
InChIKeyKZZMRTVLTSDTLF-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.59
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole

2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 67124752) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole
PubChem CID67124752
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(C(=Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc2)o1
InChIInChI=1S/C23H18ClN3O2/c1-16-26-27-23(29-16)22(14-17-5-9-19(24)10-6-17)18-7-11-21(12-8-18)28-15-20-4-2-3-13-25-20/h2-14H,15H2,1H3
InChIKeyKZZMRTVLTSDTLF-UHFFFAOYSA-N
XLogP5.59
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole (CID 67124752) is 2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(C(=Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc2)o1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is KZZMRTVLTSDTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-16-26-27-23(29-16)22(14-17-5-9-19(24)10-6-17)18-7-11-21(12-8-18)28-15-20-4-2-3-13-25-20/h2-14H,15H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole?
2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 403.87 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 67124752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).