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

C13H8ClFN4O4 — CID 59148425

IUPAC4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCC(=O)Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8ClFN4O4/c1-6(20)4-10-11(17-23-16-10)12-18-22-13(21)19(12)7-2-3-9(15)8(14)5-7/h2-3,5H,4H2,1H3
InChIKeyIHLCHFDFWGNODB-UHFFFAOYSA-N
MW338.68 g/mol
LogP1.80
Rot. Bonds4

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

4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 59148425) has the molecular formula C13H8ClFN4O4 and a molecular weight of 338.68 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID59148425
Molecular FormulaC13H8ClFN4O4
Molecular Weight338.68 g/mol
Exact Mass338.02
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCC(=O)Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8ClFN4O4/c1-6(20)4-10-11(17-23-16-10)12-18-22-13(21)19(12)7-2-3-9(15)8(14)5-7/h2-3,5H,4H2,1H3
InChIKeyIHLCHFDFWGNODB-UHFFFAOYSA-N
XLogP1.80
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.68
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 59148425) is 4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is CC(=O)Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is IHLCHFDFWGNODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN4O4/c1-6(20)4-10-11(17-23-16-10)12-18-22-13(21)19(12)7-2-3-9(15)8(14)5-7/h2-3,5H,4H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 338.68 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 59148425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).