methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate

C15H8Cl2FN3O3 — CID 86645653

IUPACmethyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3cnc(Cl)c(Cl)c3)n2)cc1F
InChIInChI=1S/C15H8Cl2FN3O3/c1-23-15(22)9-3-2-7(5-11(9)18)13-20-14(24-21-13)8-4-10(16)12(17)19-6-8/h2-6H,1H3
InChIKeyJYRATSVPIRUDAN-UHFFFAOYSA-N
MW368.15 g/mol
LogP4.03
Rot. Bonds3

About methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate

methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate (PubChem CID 86645653) has the molecular formula C15H8Cl2FN3O3 and a molecular weight of 368.15 g/mol. Its IUPAC name is methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
PubChem CID86645653
Molecular FormulaC15H8Cl2FN3O3
Molecular Weight368.15 g/mol
Exact Mass366.99
IUPAC Namemethyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3cnc(Cl)c(Cl)c3)n2)cc1F
InChIInChI=1S/C15H8Cl2FN3O3/c1-23-15(22)9-3-2-7(5-11(9)18)13-20-14(24-21-13)8-4-10(16)12(17)19-6-8/h2-6H,1H3
InChIKeyJYRATSVPIRUDAN-UHFFFAOYSA-N
XLogP4.03
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate (CID 86645653) is methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2noc(-c3cnc(Cl)c(Cl)c3)n2)cc1F.
What is the InChIKey of methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate?
The InChIKey is JYRATSVPIRUDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2FN3O3/c1-23-15(22)9-3-2-7(5-11(9)18)13-20-14(24-21-13)8-4-10(16)12(17)19-6-8/h2-6H,1H3.
What are the key properties of methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate?
methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate has a molecular weight of 368.15 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate is sourced from PubChem (CID 86645653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).