[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate

C19H11ClFN3O3 — CID 55998120

IUPAC[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate
SMILESO=C(OCc1noc(-c2ccc(F)cc2)n1)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C19H11ClFN3O3/c20-16-8-4-12-9-13(3-7-15(12)22-16)19(25)26-10-17-23-18(27-24-17)11-1-5-14(21)6-2-11/h1-9H,10H2
InChIKeyXWGYFGVUWUJANY-UHFFFAOYSA-N
MW383.77 g/mol
LogP4.43
Rot. Bonds4

About [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate (PubChem CID 55998120) has the molecular formula C19H11ClFN3O3 and a molecular weight of 383.77 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate
PubChem CID55998120
Molecular FormulaC19H11ClFN3O3
Molecular Weight383.77 g/mol
Exact Mass383.05
IUPAC Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate
SMILESO=C(OCc1noc(-c2ccc(F)cc2)n1)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C19H11ClFN3O3/c20-16-8-4-12-9-13(3-7-15(12)22-16)19(25)26-10-17-23-18(27-24-17)11-1-5-14(21)6-2-11/h1-9H,10H2
InChIKeyXWGYFGVUWUJANY-UHFFFAOYSA-N
XLogP4.43
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 54.43
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 [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate?
The IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate (CID 55998120) is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate is O=C(OCc1noc(-c2ccc(F)cc2)n1)c1ccc2nc(Cl)ccc2c1.
What is the InChIKey of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate?
The InChIKey is XWGYFGVUWUJANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFN3O3/c20-16-8-4-12-9-13(3-7-15(12)22-16)19(25)26-10-17-23-18(27-24-17)11-1-5-14(21)6-2-11/h1-9H,10H2.
What are the key properties of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate?
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate has a molecular weight of 383.77 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55998120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).