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

C17H12ClN3O3 — CID 53140955

IUPAC5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
SMILESCOc1ccc(Cl)cc1-c1nc(-c2ccc3oc(C)nc3c2)no1
InChIInChI=1S/C17H12ClN3O3/c1-9-19-13-7-10(3-5-15(13)23-9)16-20-17(24-21-16)12-8-11(18)4-6-14(12)22-2/h3-8H,1-2H3
InChIKeyWSZOSFRMDIQJNX-UHFFFAOYSA-N
MW341.75 g/mol
LogP4.52
Rot. Bonds3

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

5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole (PubChem CID 53140955) has the molecular formula C17H12ClN3O3 and a molecular weight of 341.75 g/mol. Its IUPAC name is 5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
PubChem CID53140955
Molecular FormulaC17H12ClN3O3
Molecular Weight341.75 g/mol
Exact Mass341.06
IUPAC Name5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
SMILESCOc1ccc(Cl)cc1-c1nc(-c2ccc3oc(C)nc3c2)no1
InChIInChI=1S/C17H12ClN3O3/c1-9-19-13-7-10(3-5-15(13)23-9)16-20-17(24-21-16)12-8-11(18)4-6-14(12)22-2/h3-8H,1-2H3
InChIKeyWSZOSFRMDIQJNX-UHFFFAOYSA-N
XLogP4.52
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole?
The IUPAC name of 5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole (CID 53140955) is 5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole?
The canonical SMILES for 5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole is COc1ccc(Cl)cc1-c1nc(-c2ccc3oc(C)nc3c2)no1.
What is the InChIKey of 5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole?
The InChIKey is WSZOSFRMDIQJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3/c1-9-19-13-7-10(3-5-15(13)23-9)16-20-17(24-21-16)12-8-11(18)4-6-14(12)22-2/h3-8H,1-2H3.
What are the key properties of 5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole?
5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole has a molecular weight of 341.75 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 53140955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).