3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole

C20H10ClF5N2O4 — CID 19332642

About 3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole

3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole (PubChem CID 19332642) has the molecular formula C20H10ClF5N2O4 and a molecular weight of 472.75 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole
• PubChem CID: 19332642
• Molecular Formula: C20H10ClF5N2O4
• Molecular Weight: 472.75 g/mol
• Exact Mass: 472.02
• IUPAC Name: 3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole
• SMILES: COc1ccc(Cl)cc1-c1noc(-c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)n1
• InChI: InChI=1S/C20H10ClF5N2O4/c1-29-11-4-2-8(21)6-10(11)19-27-20(32-28-19)12-5-3-9(31-12)7-30-18-16(25)14(23)13(22)15(24)17(18)26/h2-6H,7H2,1H3
• InChIKey: YQCLGGCFQPQOLB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 70.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.75
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole?

The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole (CID 19332642) is 3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole?

The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole is COc1ccc(Cl)cc1-c1noc(-c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)n1.

What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole?

The InChIKey is YQCLGGCFQPQOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF5N2O4/c1-29-11-4-2-8(21)6-10(11)19-27-20(32-28-19)12-5-3-9(31-12)7-30-18-16(25)14(23)13(22)15(24)17(18)26/h2-6H,7H2,1H3.

What are the key properties of 3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole?

3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole has a molecular weight of 472.75 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-methoxyphenyl)-5-[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 19332642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).