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

C21H24N2O7 — CID 22576851

IUPAC1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(C2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)c(OC)c1
InChIInChI=1S/C21H24N2O7/c1-12(24)23-21(15-8-7-14(25-2)11-16(15)26-3)30-20(22-23)13-9-17(27-4)19(29-6)18(10-13)28-5/h7-11,21H,1-6H3
InChIKeyVJMVCDAJGCERNH-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.97
Rot. Bonds7

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

1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 22576851) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID22576851
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(C2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)c(OC)c1
InChIInChI=1S/C21H24N2O7/c1-12(24)23-21(15-8-7-14(25-2)11-16(15)26-3)30-20(22-23)13-9-17(27-4)19(29-6)18(10-13)28-5/h7-11,21H,1-6H3
InChIKeyVJMVCDAJGCERNH-UHFFFAOYSA-N
XLogP2.97
TPSA88.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-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-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 22576851) is 1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc(C2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)c(OC)c1.
What is the InChIKey of 1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is VJMVCDAJGCERNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-12(24)23-21(15-8-7-14(25-2)11-16(15)26-3)30-20(22-23)13-9-17(27-4)19(29-6)18(10-13)28-5/h7-11,21H,1-6H3.
What are the key properties of 1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 416.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 22576851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).