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

C17H14N2O4 — CID 42692452

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(COc3ccc4c(c3)OCO4)no2)c1
InChIInChI=1S/C17H14N2O4/c1-11-3-2-4-12(7-11)17-18-16(19-23-17)9-20-13-5-6-14-15(8-13)22-10-21-14/h2-8H,9-10H2,1H3
InChIKeyNRXMOWQENSWZHI-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.35
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 42692452) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID42692452
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(COc3ccc4c(c3)OCO4)no2)c1
InChIInChI=1S/C17H14N2O4/c1-11-3-2-4-12(7-11)17-18-16(19-23-17)9-20-13-5-6-14-15(8-13)22-10-21-14/h2-8H,9-10H2,1H3
InChIKeyNRXMOWQENSWZHI-UHFFFAOYSA-N
XLogP3.35
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.35
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-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole (CID 42692452) is 3-(1,3-benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc(COc3ccc4c(c3)OCO4)no2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is NRXMOWQENSWZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11-3-2-4-12(7-11)17-18-16(19-23-17)9-20-13-5-6-14-15(8-13)22-10-21-14/h2-8H,9-10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 310.31 g/mol, XLogP of 3.35, 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-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 42692452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).