3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one

C16H10ClFN2O3 — CID 172602908

IUPAC3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cccc(C3Cc4cc(Cl)c(F)cc4O3)c2)no1
InChIInChI=1S/C16H10ClFN2O3/c17-11-5-10-6-13(22-14(10)7-12(11)18)8-2-1-3-9(4-8)15-19-16(21)23-20-15/h1-5,7,13H,6H2,(H,19,20,21)
InChIKeyVDMKEZHIZMWOAN-UHFFFAOYSA-N
MW332.72 g/mol
LogP3.50
Rot. Bonds2

About 3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 172602908) has the molecular formula C16H10ClFN2O3 and a molecular weight of 332.72 g/mol. Its IUPAC name is 3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID172602908
Molecular FormulaC16H10ClFN2O3
Molecular Weight332.72 g/mol
Exact Mass332.04
IUPAC Name3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cccc(C3Cc4cc(Cl)c(F)cc4O3)c2)no1
InChIInChI=1S/C16H10ClFN2O3/c17-11-5-10-6-13(22-14(10)7-12(11)18)8-2-1-3-9(4-8)15-19-16(21)23-20-15/h1-5,7,13H,6H2,(H,19,20,21)
InChIKeyVDMKEZHIZMWOAN-UHFFFAOYSA-N
XLogP3.50
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 172602908) is 3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2cccc(C3Cc4cc(Cl)c(F)cc4O3)c2)no1.
What is the InChIKey of 3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is VDMKEZHIZMWOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O3/c17-11-5-10-6-13(22-14(10)7-12(11)18)8-2-1-3-9(4-8)15-19-16(21)23-20-15/h1-5,7,13H,6H2,(H,19,20,21).
What are the key properties of 3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 332.72 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chloro-6-fluoro-2,3-dihydro-1-benzofuran-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 172602908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).