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

C16H12N2O3 — CID 831631

IUPAC2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C16H12N2O3/c1-10-2-4-11(5-3-10)15-17-18-16(21-15)12-6-7-13-14(8-12)20-9-19-13/h2-8H,9H2,1H3
InChIKeyCTEJPQUQWXEZKU-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.44
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 831631) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID831631
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C16H12N2O3/c1-10-2-4-11(5-3-10)15-17-18-16(21-15)12-6-7-13-14(8-12)20-9-19-13/h2-8H,9H2,1H3
InChIKeyCTEJPQUQWXEZKU-UHFFFAOYSA-N
XLogP3.44
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methoxyphenyl)-5-phenyl-1,3,4-oxadiazole
CID 70052
2-(1,3-Benzodioxol-5-yl)-5-((3-fluoro-4-methoxybenzyl)sulfanyl)-1,3,4-oxadiazole
CID 2079916
2-(4-Methoxyphenyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 622283
2-(Benzo[d][1,3]dioxol-5-yl)-1,3,4-oxadiazole
CID 2372912
1,3,4-Oxadiazol-2-amine, 5-(1,3-benzodioxol-5-yl)-
CID 3067251
2-((5-(1,3-Dioxaindan-5-yl)-1,3,4-oxadiazol-2-yl)sulfanyl)acetic acid
CID 1084438
5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 356902
2-(1,3-Benzodioxol-5-yl)-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 753120
3-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 4441763
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 4667854
N-[(E)-1-(1,3-Benzodioxol-5-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9629495
2-(3,4-Dimethoxyphenyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 683351

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 831631) is 2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is CTEJPQUQWXEZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-10-2-4-11(5-3-10)15-17-18-16(21-15)12-6-7-13-14(8-12)20-9-19-13/h2-8H,9H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 280.28 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 831631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).