5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole

C21H17N3O2 — CID 127040970

IUPAC5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole
SMILESCOc1nc2ccccc2cc1/C=C/c1noc(Cc2ccccc2)n1
InChIInChI=1S/C21H17N3O2/c1-25-21-17(14-16-9-5-6-10-18(16)22-21)11-12-19-23-20(26-24-19)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3/b12-11+
InChIKeyZWUHKAXLCCUHRD-VAWYXSNFSA-N
MW343.39 g/mol
LogP4.39
Rot. Bonds5

About 5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole

5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole (PubChem CID 127040970) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole
PubChem CID127040970
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole
SMILESCOc1nc2ccccc2cc1/C=C/c1noc(Cc2ccccc2)n1
InChIInChI=1S/C21H17N3O2/c1-25-21-17(14-16-9-5-6-10-18(16)22-21)11-12-19-23-20(26-24-19)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3/b12-11+
InChIKeyZWUHKAXLCCUHRD-VAWYXSNFSA-N
XLogP4.39
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole (CID 127040970) is 5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole is COc1nc2ccccc2cc1/C=C/c1noc(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole?
The InChIKey is ZWUHKAXLCCUHRD-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-25-21-17(14-16-9-5-6-10-18(16)22-21)11-12-19-23-20(26-24-19)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3/b12-11+.
What are the key properties of 5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole?
5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole has a molecular weight of 343.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 127040970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).