5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

C18H16N2O6 — CID 2233286

IUPAC5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1OC
InChIInChI=1S/C18H16N2O6/c1-21-13-5-3-11(7-15(13)22-2)18-19-17(26-20-18)9-23-12-4-6-14-16(8-12)25-10-24-14/h3-8H,9-10H2,1-2H3
InChIKeyBOPGRQBIYMSRPT-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.06
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 2233286) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID2233286
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1OC
InChIInChI=1S/C18H16N2O6/c1-21-13-5-3-11(7-15(13)22-2)18-19-17(26-20-18)9-23-12-4-6-14-16(8-12)25-10-24-14/h3-8H,9-10H2,1-2H3
InChIKeyBOPGRQBIYMSRPT-UHFFFAOYSA-N
XLogP3.06
TPSA85.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-morpholin-4-ylethanamine
CID 16188622
5-(Benzo[1,3]dioxol-5-yloxymethyl)-3-phenyl-[1,2,4]oxadiazole
CID 654925
5-(Benzo[1,3]dioxol-5-yloxymethyl)-3-p-tolyl-[1,2,4]oxadiazole
CID 672375
3-(4-Ethoxy-3-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 2981021
1-{[3-(1,3-Benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-phenoxyethyl)piperazine
CID 16190013
3-(3,4-Dimethoxyphenyl)-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 705892
5-(Methoxymethyl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 667096
3-(3,4-Dimethoxyphenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 806723
3-(3,4-Dimethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 883856
3-(3,4-Dimethoxyphenyl)-5-(3-phenoxypropyl)-1,2,4-oxadiazole
CID 1848820
3-(3,4-Dimethoxyphenyl)-5-[(2-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 1965998
5-[(1,3-Benzodioxol-5-yloxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227641

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 2233286) is 5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1OC.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is BOPGRQBIYMSRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-21-13-5-3-11(7-15(13)22-2)18-19-17(26-20-18)9-23-12-4-6-14-16(8-12)25-10-24-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 356.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yloxymethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2233286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).