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

C13H10ClFN4O4 — CID 58941893

IUPAC4-(3-chloro-4-fluorophenyl)-3-[4-(2-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCOCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN4O4/c1-21-5-4-10-11(17-23-16-10)12-18-22-13(20)19(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3
InChIKeyWHRLURITXFTDHK-UHFFFAOYSA-N
MW340.70 g/mol
LogP1.86
Rot. Bonds5

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

4-(3-chloro-4-fluorophenyl)-3-[4-(2-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 58941893) has the molecular formula C13H10ClFN4O4 and a molecular weight of 340.70 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[4-(2-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID58941893
Molecular FormulaC13H10ClFN4O4
Molecular Weight340.70 g/mol
Exact Mass340.04
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[4-(2-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCOCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN4O4/c1-21-5-4-10-11(17-23-16-10)12-18-22-13(20)19(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3
InChIKeyWHRLURITXFTDHK-UHFFFAOYSA-N
XLogP1.86
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.70
LogP ≤ 51.86
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-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 58941893) is 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methoxyethyl)-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-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is COCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is WHRLURITXFTDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O4/c1-21-5-4-10-11(17-23-16-10)12-18-22-13(20)19(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[4-(2-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 340.70 g/mol, XLogP of 1.86, 5 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-methoxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 58941893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).