5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one

C11H6ClFN2O3 — CID 22365358

IUPAC5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one
SMILESC#CCOc1cc(-c2n[nH]c(=O)o2)c(F)cc1Cl
InChIInChI=1S/C11H6ClFN2O3/c1-2-3-17-9-4-6(8(13)5-7(9)12)10-14-15-11(16)18-10/h1,4-5H,3H2,(H,15,16)
InChIKeyMFYWBMMSBGUXMG-UHFFFAOYSA-N
MW268.63 g/mol
LogP1.83
Rot. Bonds3

About 5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one

5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one (PubChem CID 22365358) has the molecular formula C11H6ClFN2O3 and a molecular weight of 268.63 g/mol. Its IUPAC name is 5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one
PubChem CID22365358
Molecular FormulaC11H6ClFN2O3
Molecular Weight268.63 g/mol
Exact Mass268.01
IUPAC Name5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one
SMILESC#CCOc1cc(-c2n[nH]c(=O)o2)c(F)cc1Cl
InChIInChI=1S/C11H6ClFN2O3/c1-2-3-17-9-4-6(8(13)5-7(9)12)10-14-15-11(16)18-10/h1,4-5H,3H2,(H,15,16)
InChIKeyMFYWBMMSBGUXMG-UHFFFAOYSA-N
XLogP1.83
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.63
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one (CID 22365358) is 5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one is C#CCOc1cc(-c2n[nH]c(=O)o2)c(F)cc1Cl.
What is the InChIKey of 5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one?
The InChIKey is MFYWBMMSBGUXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2O3/c1-2-3-17-9-4-6(8(13)5-7(9)12)10-14-15-11(16)18-10/h1,4-5H,3H2,(H,15,16).
What are the key properties of 5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one?
5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one has a molecular weight of 268.63 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 22365358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).