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

C11H6ClFN4O4 — CID 58941830

IUPAC4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2CO)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H6ClFN4O4/c12-6-3-5(1-2-7(6)13)17-10(16-20-11(17)19)9-8(4-18)14-21-15-9/h1-3,18H,4H2
InChIKeyVJZQBWBRHKCJGQ-UHFFFAOYSA-N
MW312.64 g/mol
LogP1.16
Rot. Bonds3

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

4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 58941830) has the molecular formula C11H6ClFN4O4 and a molecular weight of 312.64 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID58941830
Molecular FormulaC11H6ClFN4O4
Molecular Weight312.64 g/mol
Exact Mass312.01
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2CO)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H6ClFN4O4/c12-6-3-5(1-2-7(6)13)17-10(16-20-11(17)19)9-8(4-18)14-21-15-9/h1-3,18H,4H2
InChIKeyVJZQBWBRHKCJGQ-UHFFFAOYSA-N
XLogP1.16
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.64
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 58941830) is 4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-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-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2nonc2CO)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is VJZQBWBRHKCJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN4O4/c12-6-3-5(1-2-7(6)13)17-10(16-20-11(17)19)9-8(4-18)14-21-15-9/h1-3,18H,4H2.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 312.64 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 58941830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).