1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C20H21BrN2O5 — CID 22577167

IUPAC1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCCOc1ccc(C2OC(c3cc(Br)c(OC)cc3OC)=NN2C(C)=O)cc1
InChIInChI=1S/C20H21BrN2O5/c1-5-27-14-8-6-13(7-9-14)20-23(12(2)24)22-19(28-20)15-10-16(21)18(26-4)11-17(15)25-3/h6-11,20H,5H2,1-4H3
InChIKeyJRYXUSUPQYYPDJ-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.10
Rot. Bonds6

About 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 22577167) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID22577167
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCCOc1ccc(C2OC(c3cc(Br)c(OC)cc3OC)=NN2C(C)=O)cc1
InChIInChI=1S/C20H21BrN2O5/c1-5-27-14-8-6-13(7-9-14)20-23(12(2)24)22-19(28-20)15-10-16(21)18(26-4)11-17(15)25-3/h6-11,20H,5H2,1-4H3
InChIKeyJRYXUSUPQYYPDJ-UHFFFAOYSA-N
XLogP4.10
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 22577167) is 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CCOc1ccc(C2OC(c3cc(Br)c(OC)cc3OC)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is JRYXUSUPQYYPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-5-27-14-8-6-13(7-9-14)20-23(12(2)24)22-19(28-20)15-10-16(21)18(26-4)11-17(15)25-3/h6-11,20H,5H2,1-4H3.
What are the key properties of 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 449.30 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 22577167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).