3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole

C18H14ClFN2O — CID 86771456

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole
SMILESCc1ccc(/C=C/c2nc(Cc3c(F)cccc3Cl)no2)cc1
InChIInChI=1S/C18H14ClFN2O/c1-12-5-7-13(8-6-12)9-10-18-21-17(22-23-18)11-14-15(19)3-2-4-16(14)20/h2-10H,11H2,1H3/b10-9+
InChIKeyRGILFVCBDXMVOV-MDZDMXLPSA-N
MW328.77 g/mol
LogP4.93
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole

3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole (PubChem CID 86771456) has the molecular formula C18H14ClFN2O and a molecular weight of 328.77 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole
PubChem CID86771456
Molecular FormulaC18H14ClFN2O
Molecular Weight328.77 g/mol
Exact Mass328.08
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole
SMILESCc1ccc(/C=C/c2nc(Cc3c(F)cccc3Cl)no2)cc1
InChIInChI=1S/C18H14ClFN2O/c1-12-5-7-13(8-6-12)9-10-18-21-17(22-23-18)11-14-15(19)3-2-4-16(14)20/h2-10H,11H2,1H3/b10-9+
InChIKeyRGILFVCBDXMVOV-MDZDMXLPSA-N
XLogP4.93
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole (CID 86771456) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole is Cc1ccc(/C=C/c2nc(Cc3c(F)cccc3Cl)no2)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole?
The InChIKey is RGILFVCBDXMVOV-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H14ClFN2O/c1-12-5-7-13(8-6-12)9-10-18-21-17(22-23-18)11-14-15(19)3-2-4-16(14)20/h2-10H,11H2,1H3/b10-9+.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole?
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole has a molecular weight of 328.77 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86771456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).