[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate

C20H18Cl2N2O6 — CID 55393660

IUPAC[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate
SMILESCOc1ccc(-c2noc(COC(=O)C(C)Oc3ccc(Cl)cc3Cl)n2)c(OC)c1
InChIInChI=1S/C20H18Cl2N2O6/c1-11(29-16-7-4-12(21)8-15(16)22)20(25)28-10-18-23-19(24-30-18)14-6-5-13(26-2)9-17(14)27-3/h4-9,11H,10H2,1-3H3
InChIKeyZYTMKZIJJYYELJ-UHFFFAOYSA-N
MW453.28 g/mol
LogP4.57
Rot. Bonds8

About [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate (PubChem CID 55393660) has the molecular formula C20H18Cl2N2O6 and a molecular weight of 453.28 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate
PubChem CID55393660
Molecular FormulaC20H18Cl2N2O6
Molecular Weight453.28 g/mol
Exact Mass452.05
IUPAC Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate
SMILESCOc1ccc(-c2noc(COC(=O)C(C)Oc3ccc(Cl)cc3Cl)n2)c(OC)c1
InChIInChI=1S/C20H18Cl2N2O6/c1-11(29-16-7-4-12(21)8-15(16)22)20(25)28-10-18-23-19(24-30-18)14-6-5-13(26-2)9-17(14)27-3/h4-9,11H,10H2,1-3H3
InChIKeyZYTMKZIJJYYELJ-UHFFFAOYSA-N
XLogP4.57
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55925735
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 16563810
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-tert-butylbenzoate
CID 55390781
3-(2,4-dimethoxyphenyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 9355901
3-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 99994482
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 9477075
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohexanecarboxylate
CID 9416190
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862373
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55391584
(E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99996340
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate
CID 9417383

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate (CID 55393660) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate is COc1ccc(-c2noc(COC(=O)C(C)Oc3ccc(Cl)cc3Cl)n2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is ZYTMKZIJJYYELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O6/c1-11(29-16-7-4-12(21)8-15(16)22)20(25)28-10-18-23-19(24-30-18)14-6-5-13(26-2)9-17(14)27-3/h4-9,11H,10H2,1-3H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate?
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 453.28 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 55393660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).