2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid

C18H11ClFN3O5 — CID 59495690

IUPAC2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid
SMILESC#CCOc1ncc(-c2nc(-c3ccc(OCC(=O)O)c(F)c3)no2)cc1Cl
InChIInChI=1S/C18H11ClFN3O5/c1-2-5-26-18-12(19)6-11(8-21-18)17-22-16(23-28-17)10-3-4-14(13(20)7-10)27-9-15(24)25/h1,3-4,6-8H,5,9H2,(H,24,25)
InChIKeyDOGAEDXQCLQNKR-UHFFFAOYSA-N
MW403.75 g/mol
LogP3.07
Rot. Bonds7

About 2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid

2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid (PubChem CID 59495690) has the molecular formula C18H11ClFN3O5 and a molecular weight of 403.75 g/mol. Its IUPAC name is 2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid
PubChem CID59495690
Molecular FormulaC18H11ClFN3O5
Molecular Weight403.75 g/mol
Exact Mass403.04
IUPAC Name2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid
SMILESC#CCOc1ncc(-c2nc(-c3ccc(OCC(=O)O)c(F)c3)no2)cc1Cl
InChIInChI=1S/C18H11ClFN3O5/c1-2-5-26-18-12(19)6-11(8-21-18)17-22-16(23-28-17)10-3-4-14(13(20)7-10)27-9-15(24)25/h1,3-4,6-8H,5,9H2,(H,24,25)
InChIKeyDOGAEDXQCLQNKR-UHFFFAOYSA-N
XLogP3.07
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid (CID 59495690) is 2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid is C#CCOc1ncc(-c2nc(-c3ccc(OCC(=O)O)c(F)c3)no2)cc1Cl.
What is the InChIKey of 2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid?
The InChIKey is DOGAEDXQCLQNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O5/c1-2-5-26-18-12(19)6-11(8-21-18)17-22-16(23-28-17)10-3-4-14(13(20)7-10)27-9-15(24)25/h1,3-4,6-8H,5,9H2,(H,24,25).
What are the key properties of 2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid?
2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid has a molecular weight of 403.75 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(5-chloro-6-prop-2-ynoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 59495690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).