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

C16H12N2O4 — CID 709733

IUPAC5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C16H12N2O4/c1-19-12-5-2-10(3-6-12)15-17-16(22-18-15)11-4-7-13-14(8-11)21-9-20-13/h2-8H,9H2,1H3
InChIKeySZNQRLOVTBRQIM-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.14
Rot. Bonds3

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

5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 709733) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID709733
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C16H12N2O4/c1-19-12-5-2-10(3-6-12)15-17-16(22-18-15)11-4-7-13-14(8-11)21-9-20-13/h2-8H,9H2,1H3
InChIKeySZNQRLOVTBRQIM-UHFFFAOYSA-N
XLogP3.14
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 709733) is 5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is SZNQRLOVTBRQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-19-12-5-2-10(3-6-12)15-17-16(22-18-15)11-4-7-13-14(8-11)21-9-20-13/h2-8H,9H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 296.28 g/mol, XLogP of 3.14, 3 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-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 709733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).