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

C16H12N2O4 — CID 654925

IUPAC5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C16H12N2O4/c1-2-4-11(5-3-1)16-17-15(22-18-16)9-19-12-6-7-13-14(8-12)21-10-20-13/h1-8H,9-10H2
InChIKeyDUIADPBJQIPBMT-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.04
Rot. Bonds4

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

5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole (PubChem CID 654925) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole
PubChem CID654925
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C16H12N2O4/c1-2-4-11(5-3-1)16-17-15(22-18-16)9-19-12-6-7-13-14(8-12)21-10-20-13/h1-8H,9-10H2
InChIKeyDUIADPBJQIPBMT-UHFFFAOYSA-N
XLogP3.04
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(Benzo[1,3]dioxol-5-yloxymethyl)-3-p-tolyl-[1,2,4]oxadiazole
CID 672375
5-(Phenoxymethyl)-3-phenyl-1,2,4-oxadiazole
CID 886708
3-(3,4-Dimethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 883856
5-[(2-Methoxyphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 893340
5-[(1,3-Benzodioxol-5-yloxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227641
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-(1,3-Benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 42692295
3-(1,3-Benzodioxol-5-yloxymethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 42692332
3-(1,3-Benzodioxol-5-yloxymethyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 42692433
3-(1,3-Benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 42692452

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole (CID 654925) is 5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole is c1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole?
The InChIKey is DUIADPBJQIPBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-2-4-11(5-3-1)16-17-15(22-18-16)9-19-12-6-7-13-14(8-12)21-10-20-13/h1-8H,9-10H2.
What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole?
5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole has a molecular weight of 296.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yloxymethyl)-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 654925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).