1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C20H15Cl2N3O2 — CID 25112503

IUPAC1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(-n3cccc3)cc2)OC1c1c(Cl)cccc1Cl
InChIInChI=1S/C20H15Cl2N3O2/c1-13(26)25-20(18-16(21)5-4-6-17(18)22)27-19(23-25)14-7-9-15(10-8-14)24-11-2-3-12-24/h2-12,20H,1H3
InChIKeyQYUYLVSUIRYOKS-UHFFFAOYSA-N
MW400.27 g/mol
LogP5.02
Rot. Bonds3

About 1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 25112503) has the molecular formula C20H15Cl2N3O2 and a molecular weight of 400.27 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID25112503
Molecular FormulaC20H15Cl2N3O2
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(-n3cccc3)cc2)OC1c1c(Cl)cccc1Cl
InChIInChI=1S/C20H15Cl2N3O2/c1-13(26)25-20(18-16(21)5-4-6-17(18)22)27-19(23-25)14-7-9-15(10-8-14)24-11-2-3-12-24/h2-12,20H,1H3
InChIKeyQYUYLVSUIRYOKS-UHFFFAOYSA-N
XLogP5.02
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 25112503) is 1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)OC1c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is QYUYLVSUIRYOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2/c1-13(26)25-20(18-16(21)5-4-6-17(18)22)27-19(23-25)14-7-9-15(10-8-14)24-11-2-3-12-24/h2-12,20H,1H3.
What are the key properties of 1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 400.27 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichlorophenyl)-5-(4-pyrrol-1-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 25112503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).