1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C17H14Cl2N2O2 — CID 127029319

IUPAC1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O2/c1-10-3-5-12(6-4-10)16-20-21(11(2)22)17(23-16)13-7-8-14(18)15(19)9-13/h3-9,17H,1-2H3
InChIKeyWQMGPMPSDQLUCP-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.54
Rot. Bonds2

About 1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 127029319) has the molecular formula C17H14Cl2N2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID127029319
Molecular FormulaC17H14Cl2N2O2
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O2/c1-10-3-5-12(6-4-10)16-20-21(11(2)22)17(23-16)13-7-8-14(18)15(19)9-13/h3-9,17H,1-2H3
InChIKeyWQMGPMPSDQLUCP-UHFFFAOYSA-N
XLogP4.54
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 127029319) is 1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is WQMGPMPSDQLUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2/c1-10-3-5-12(6-4-10)16-20-21(11(2)22)17(23-16)13-7-8-14(18)15(19)9-13/h3-9,17H,1-2H3.
What are the key properties of 1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 349.22 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 127029319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).