6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one

C17H11ClFN3O3 — CID 53139277

IUPAC6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(-c3noc(-c4cc(Cl)ccc4F)n3)ccc21
InChIInChI=1S/C17H11ClFN3O3/c1-2-22-13-6-3-9(7-14(13)24-17(22)23)15-20-16(25-21-15)11-8-10(18)4-5-12(11)19/h3-8H,2H2,1H3
InChIKeyZADQOPYRYBORBM-UHFFFAOYSA-N
MW359.74 g/mol
LogP4.12
Rot. Bonds3

About 6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one

6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 53139277) has the molecular formula C17H11ClFN3O3 and a molecular weight of 359.74 g/mol. Its IUPAC name is 6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one
PubChem CID53139277
Molecular FormulaC17H11ClFN3O3
Molecular Weight359.74 g/mol
Exact Mass359.05
IUPAC Name6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(-c3noc(-c4cc(Cl)ccc4F)n3)ccc21
InChIInChI=1S/C17H11ClFN3O3/c1-2-22-13-6-3-9(7-14(13)24-17(22)23)15-20-16(25-21-15)11-8-10(18)4-5-12(11)19/h3-8H,2H2,1H3
InChIKeyZADQOPYRYBORBM-UHFFFAOYSA-N
XLogP4.12
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one (CID 53139277) is 6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(-c3noc(-c4cc(Cl)ccc4F)n3)ccc21.
What is the InChIKey of 6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is ZADQOPYRYBORBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O3/c1-2-22-13-6-3-9(7-14(13)24-17(22)23)15-20-16(25-21-15)11-8-10(18)4-5-12(11)19/h3-8H,2H2,1H3.
What are the key properties of 6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one?
6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 359.74 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 53139277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).