[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate

C22H24N2O8 — CID 16563810

IUPAC[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1ccc(-c2noc(COC(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)c(OC)c1
InChIInChI=1S/C22H24N2O8/c1-26-14-6-7-15(16(11-14)27-2)22-23-19(32-24-22)12-31-20(25)10-13-8-17(28-3)21(30-5)18(9-13)29-4/h6-9,11H,10,12H2,1-5H3
InChIKeyDOMXACNEGCNQNV-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.07
Rot. Bonds10

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

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 16563810) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID16563810
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1ccc(-c2noc(COC(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)c(OC)c1
InChIInChI=1S/C22H24N2O8/c1-26-14-6-7-15(16(11-14)27-2)22-23-19(32-24-22)12-31-20(25)10-13-8-17(28-3)21(30-5)18(9-13)29-4/h6-9,11H,10,12H2,1-5H3
InChIKeyDOMXACNEGCNQNV-UHFFFAOYSA-N
XLogP3.07
TPSA111.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate
CID 9417383
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55390112
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55391458
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 55402901
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-tert-butylbenzoate
CID 55390781
[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
[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 thiophene-2-carboxylate
CID 9417998
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 55390199
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 55391459
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55443704

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate (CID 16563810) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate is COc1ccc(-c2noc(COC(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is DOMXACNEGCNQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-26-14-6-7-15(16(11-14)27-2)22-23-19(32-24-22)12-31-20(25)10-13-8-17(28-3)21(30-5)18(9-13)29-4/h6-9,11H,10,12H2,1-5H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate?
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 444.44 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 16563810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).