3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole

C18H15ClN2O — CID 6045875

IUPAC3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole
SMILESCc1ccc(/C=C/c2nc(Cc3ccccc3Cl)no2)cc1
InChIInChI=1S/C18H15ClN2O/c1-13-6-8-14(9-7-13)10-11-18-20-17(21-22-18)12-15-4-2-3-5-16(15)19/h2-11H,12H2,1H3/b11-10+
InChIKeyKACPTHHCFIMERG-ZHACJKMWSA-N
MW310.78 g/mol
LogP4.79
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole

3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole (PubChem CID 6045875) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole
PubChem CID6045875
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole
SMILESCc1ccc(/C=C/c2nc(Cc3ccccc3Cl)no2)cc1
InChIInChI=1S/C18H15ClN2O/c1-13-6-8-14(9-7-13)10-11-18-20-17(21-22-18)12-15-4-2-3-5-16(15)19/h2-11H,12H2,1H3/b11-10+
InChIKeyKACPTHHCFIMERG-ZHACJKMWSA-N
XLogP4.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole (CID 6045875) is 3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole is Cc1ccc(/C=C/c2nc(Cc3ccccc3Cl)no2)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole?
The InChIKey is KACPTHHCFIMERG-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15ClN2O/c1-13-6-8-14(9-7-13)10-11-18-20-17(21-22-18)12-15-4-2-3-5-16(15)19/h2-11H,12H2,1H3/b11-10+.
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole?
3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole has a molecular weight of 310.78 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 6045875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).