[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate

C25H26N2O6 — CID 55391459

IUPAC[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
SMILESCOc1ccc(-c2noc(COC(=O)CCC(=O)c3ccc4c(c3)CCCC4)n2)c(OC)c1
InChIInChI=1S/C25H26N2O6/c1-30-19-9-10-20(22(14-19)31-2)25-26-23(33-27-25)15-32-24(29)12-11-21(28)18-8-7-16-5-3-4-6-17(16)13-18/h7-10,13-14H,3-6,11-12,15H2,1-2H3
InChIKeyJJXXYHPHUGYNOZ-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.34
Rot. Bonds9

About [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate (PubChem CID 55391459) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
PubChem CID55391459
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
SMILESCOc1ccc(-c2noc(COC(=O)CCC(=O)c3ccc4c(c3)CCCC4)n2)c(OC)c1
InChIInChI=1S/C25H26N2O6/c1-30-19-9-10-20(22(14-19)31-2)25-26-23(33-27-25)15-32-24(29)12-11-21(28)18-8-7-16-5-3-4-6-17(16)13-18/h7-10,13-14H,3-6,11-12,15H2,1-2H3
InChIKeyJJXXYHPHUGYNOZ-UHFFFAOYSA-N
XLogP4.34
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 31057130
[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 cyclohexanecarboxylate
CID 9416190
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 55391364
[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 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 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 41294834
[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 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-chlorobenzoate
CID 9412608

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate (CID 55391459) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate is COc1ccc(-c2noc(COC(=O)CCC(=O)c3ccc4c(c3)CCCC4)n2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The InChIKey is JJXXYHPHUGYNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-30-19-9-10-20(22(14-19)31-2)25-26-23(33-27-25)15-32-24(29)12-11-21(28)18-8-7-16-5-3-4-6-17(16)13-18/h7-10,13-14H,3-6,11-12,15H2,1-2H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate has a molecular weight of 450.49 g/mol, XLogP of 4.34, 9 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 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate is sourced from PubChem (CID 55391459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).