3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

C23H14Cl2FN4O4- — CID 163591325

About 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (PubChem CID 163591325) has the molecular formula C23H14Cl2FN4O4- and a molecular weight of 500.29 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
• PubChem CID: 163591325
• Molecular Formula: C23H14Cl2FN4O4-
• Molecular Weight: 500.29 g/mol
• Exact Mass: 499.04
• IUPAC Name: 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
• SMILES: Cc1ccc(N([O-])O)cc1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1
• InChI: InChI=1S/C23H14Cl2FN4O4/c1-12-2-4-16(30(31)32)10-18(12)23-29-28-20(34-23)8-14-3-5-19(25)22(21(14)26)33-17-7-13(11-27)6-15(24)9-17/h2-7,9-10,31H,8H2,1H3/q-1
• InChIKey: CSOUCPPGGJBWBT-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 118.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.29
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

The IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (CID 163591325) is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

What is the SMILES notation for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

The canonical SMILES for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is Cc1ccc(N([O-])O)cc1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1.

What is the InChIKey of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

The InChIKey is CSOUCPPGGJBWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2FN4O4/c1-12-2-4-16(30(31)32)10-18(12)23-29-28-20(34-23)8-14-3-5-19(25)22(21(14)26)33-17-7-13(11-27)6-15(24)9-17/h2-7,9-10,31H,8H2,1H3/q-1.

What are the key properties of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile has a molecular weight of 500.29 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 163591325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).