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

C18H16N2O6 — CID 2844745

IUPAC2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c(OC)c1OC
InChIInChI=1S/C18H16N2O6/c1-21-13-7-5-11(15(22-2)16(13)23-3)18-20-19-17(26-18)10-4-6-12-14(8-10)25-9-24-12/h4-8H,9H2,1-3H3
InChIKeyNRDNEFCILIAVTL-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.16
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 2844745) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID2844745
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c(OC)c1OC
InChIInChI=1S/C18H16N2O6/c1-21-13-7-5-11(15(22-2)16(13)23-3)18-20-19-17(26-18)10-4-6-12-14(8-10)25-9-24-12/h4-8H,9H2,1-3H3
InChIKeyNRDNEFCILIAVTL-UHFFFAOYSA-N
XLogP3.16
TPSA85.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole (CID 2844745) is 2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c(OC)c1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is NRDNEFCILIAVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-21-13-7-5-11(15(22-2)16(13)23-3)18-20-19-17(26-18)10-4-6-12-14(8-10)25-9-24-12/h4-8H,9H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 356.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2844745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).