5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole

C17H14N2O3 — CID 17015658

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3COc4ccccc4O3)n2)cc1
InChIInChI=1S/C17H14N2O3/c1-11-6-8-12(9-7-11)16-18-17(22-19-16)15-10-20-13-4-2-3-5-14(13)21-15/h2-9,15H,10H2,1H3
InChIKeyFYBIEGAOLOQCDP-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.56
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 17015658) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID17015658
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3COc4ccccc4O3)n2)cc1
InChIInChI=1S/C17H14N2O3/c1-11-6-8-12(9-7-11)16-18-17(22-19-16)15-10-20-13-4-2-3-5-14(13)21-15/h2-9,15H,10H2,1H3
InChIKeyFYBIEGAOLOQCDP-UHFFFAOYSA-N
XLogP3.56
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 17015658) is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(C3COc4ccccc4O3)n2)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is FYBIEGAOLOQCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11-6-8-12(9-7-11)16-18-17(22-19-16)15-10-20-13-4-2-3-5-14(13)21-15/h2-9,15H,10H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 294.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 17015658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).