2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one

C33H20Cl2F8N4O3 — CID 139624510

About 2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one

2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one (PubChem CID 139624510) has the molecular formula C33H20Cl2F8N4O3 and a molecular weight of 743.44 g/mol. Its IUPAC name is 2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one.

Molecular Properties

• Compound Name: 2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one
• PubChem CID: 139624510
• Molecular Formula: C33H20Cl2F8N4O3
• Molecular Weight: 743.44 g/mol
• Exact Mass: 742.08
• IUPAC Name: 2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one
• SMILES: CC(C(=[N+]=[N-])C(=O)C(=[N+]=[N-])C(C)c1cccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)c1)c1cccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C33H20Cl2F8N4O3/c1-15(17-5-3-7-21(9-17)49-30-23(34)11-19(13-25(30)36)32(38,39)40)27(46-44)29(48)28(47-45)16(2)18-6-4-8-22(10-18)50-31-24(35)12-20(14-26(31)37)33(41,42)43/h3-16H,1-2H3
• InChIKey: GFEUVOCVBUZRRY-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 108.33 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.44
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one?

The IUPAC name of 2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one (CID 139624510) is 2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one.

What is the SMILES notation for 2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one?

The canonical SMILES for 2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one is CC(C(=[N+]=[N-])C(=O)C(=[N+]=[N-])C(C)c1cccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)c1)c1cccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)c1.

What is the InChIKey of 2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one?

The InChIKey is GFEUVOCVBUZRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20Cl2F8N4O3/c1-15(17-5-3-7-21(9-17)49-30-23(34)11-19(13-25(30)36)32(38,39)40)27(46-44)29(48)28(47-45)16(2)18-6-4-8-22(10-18)50-31-24(35)12-20(14-26(31)37)33(41,42)43/h3-16H,1-2H3.

What are the key properties of 2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one?

2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one has a molecular weight of 743.44 g/mol, XLogP of 10.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]-3,5-didiazoheptan-4-one is sourced from PubChem (CID 139624510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).