3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

C46H24Cl5F2N7O5S — CID 87723632

About 3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (PubChem CID 87723632) has the molecular formula C46H24Cl5F2N7O5S and a molecular weight of 1002.07 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
• PubChem CID: 87723632
• Molecular Formula: C46H24Cl5F2N7O5S
• Molecular Weight: 1002.07 g/mol
• Exact Mass: 999.00
• IUPAC Name: 3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
• SMILES: Cc1csc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c1Cl.N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc5ccc(=O)[nH]c45)o3)c2F)c1
• InChI: InChI=1S/C25H13Cl2FN4O3.C21H11Cl3FN3O2S/c26-16-8-13(12-29)9-17(11-16)34-24-19(27)6-4-15(22(24)28)10-21-31-32-25(35-21)18-3-1-2-14-5-7-20(33)30-23(14)18;1-10-9-31-20(17(10)24)21-28-27-16(30-21)6-12-2-3-15(23)19(18(12)25)29-14-5-11(8-26)4-13(22)7-14/h1-9,11H,10H2,(H,30,33);2-5,7,9H,6H2,1H3
• InChIKey: KTDRNUMCOBAATQ-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 176.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.07
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (CID 87723632) is 3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

What is the SMILES notation for 3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is Cc1csc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c1Cl.N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc5ccc(=O)[nH]c45)o3)c2F)c1.

What is the InChIKey of 3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

The InChIKey is KTDRNUMCOBAATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13Cl2FN4O3.C21H11Cl3FN3O2S/c26-16-8-13(12-29)9-17(11-16)34-24-19(27)6-4-15(22(24)28)10-21-31-32-25(35-21)18-3-1-2-14-5-7-20(33)30-23(14)18;1-10-9-31-20(17(10)24)21-28-27-16(30-21)6-12-2-3-15(23)19(18(12)25)29-14-5-11(8-26)4-13(22)7-14/h1-9,11H,10H2,(H,30,33);2-5,7,9H,6H2,1H3.

What are the key properties of 3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile has a molecular weight of 1002.07 g/mol, XLogP of 13.74, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-3-[[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-oxo-1H-quinolin-8-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 87723632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).