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

C16H11ClN2O4 — CID 42692295

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccccc1-c1nc(COc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C16H11ClN2O4/c17-12-4-2-1-3-11(12)16-18-15(19-23-16)8-20-10-5-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2
InChIKeyMLUYWDLOVJBPJC-UHFFFAOYSA-N
MW330.73 g/mol
LogP3.70
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 42692295) has the molecular formula C16H11ClN2O4 and a molecular weight of 330.73 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
PubChem CID42692295
Molecular FormulaC16H11ClN2O4
Molecular Weight330.73 g/mol
Exact Mass330.04
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccccc1-c1nc(COc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C16H11ClN2O4/c17-12-4-2-1-3-11(12)16-18-15(19-23-16)8-20-10-5-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2
InChIKeyMLUYWDLOVJBPJC-UHFFFAOYSA-N
XLogP3.70
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole (CID 42692295) is 3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole is Clc1ccccc1-c1nc(COc2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is MLUYWDLOVJBPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4/c17-12-4-2-1-3-11(12)16-18-15(19-23-16)8-20-10-5-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 330.73 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 42692295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).