2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole

C17H13N3O2 — CID 53140993

IUPAC2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
SMILESCc1ccc(-c2nc(-c3ccc4oc(C)nc4c3)no2)cc1
InChIInChI=1S/C17H13N3O2/c1-10-3-5-12(6-4-10)17-19-16(20-22-17)13-7-8-15-14(9-13)18-11(2)21-15/h3-9H,1-2H3
InChIKeyXUZORFUEWYVIJO-UHFFFAOYSA-N
MW291.31 g/mol
LogP4.16
Rot. Bonds2

About 2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole

2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole (PubChem CID 53140993) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
PubChem CID53140993
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
SMILESCc1ccc(-c2nc(-c3ccc4oc(C)nc4c3)no2)cc1
InChIInChI=1S/C17H13N3O2/c1-10-3-5-12(6-4-10)17-19-16(20-22-17)13-7-8-15-14(9-13)18-11(2)21-15/h3-9H,1-2H3
InChIKeyXUZORFUEWYVIJO-UHFFFAOYSA-N
XLogP4.16
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoxazole, 2,2'-(1,2-ethenediyl)bis(5-methyl-
CID 5332173
Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
Benzoxazole, 2-(4-(2-(4-(2-benzoxazolyl)phenyl)ethenyl)phenyl)-5-methyl-
CID 5761588
4,4'-Bis(5-methyl-2-benzoxazolyl)stilbene
CID 6436901
4-[5-(4,7-Dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 121432507
5-Methyl-2-(4-nitrophenyl)-1,3-benzoxazole
CID 869756
Fluorescent Brightener 135
CID 28419
1,2-Bis(4-(5-methylbenzo[d]oxazol-2-yl)phenyl)ethene
CID 102253
2-[4-[2-[4-(2-Benzoxazolyl)phenyl]ethenyl]phenyl]-5-methylbenzoxazole
CID 111052
US10752616, Code No. BHBA-026
CID 121414308
US11066396, Example 104
CID 132258557
US11066396, Example 22
CID 132258618

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole (CID 53140993) is 2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole is Cc1ccc(-c2nc(-c3ccc4oc(C)nc4c3)no2)cc1.
What is the InChIKey of 2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The InChIKey is XUZORFUEWYVIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-10-3-5-12(6-4-10)17-19-16(20-22-17)13-7-8-15-14(9-13)18-11(2)21-15/h3-9H,1-2H3.
What are the key properties of 2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole has a molecular weight of 291.31 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 53140993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).