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

C17H14N2O5 — CID 2227641

IUPAC5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C17H14N2O5/c1-20-12-4-2-11(3-5-12)17-18-16(24-19-17)9-21-13-6-7-14-15(8-13)23-10-22-14/h2-8H,9-10H2,1H3
InChIKeyPNKMFZBZJVQPQJ-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.05
Rot. Bonds5

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

5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 2227641) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID2227641
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C17H14N2O5/c1-20-12-4-2-11(3-5-12)17-18-16(24-19-17)9-21-13-6-7-14-15(8-13)23-10-22-14/h2-8H,9-10H2,1H3
InChIKeyPNKMFZBZJVQPQJ-UHFFFAOYSA-N
XLogP3.05
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
5-[(4-Methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 912623
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-[(2-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 1965998
5-[(1,3-Benzodioxol-5-yloxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2233286
3-[(2H-1,3-Benzodioxol-5-yloxy)methyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 42692368
5-[(2-Methoxyphenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 781135
3-(3,4-Dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole
CID 831566
3-(3,4-Dimethoxyphenyl)-5-(1-phenoxypropyl)-1,2,4-oxadiazole
CID 3607475

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 2227641) is 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is PNKMFZBZJVQPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-20-12-4-2-11(3-5-12)17-18-16(24-19-17)9-21-13-6-7-14-15(8-13)23-10-22-14/h2-8H,9-10H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 326.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2227641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).