2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene

C37H20ClF13O2 — CID 123456005

About 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene

2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene (PubChem CID 123456005) has the molecular formula C37H20ClF13O2 and a molecular weight of 778.99 g/mol. Its IUPAC name is 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene
• PubChem CID: 123456005
• Molecular Formula: C37H20ClF13O2
• Molecular Weight: 778.99 g/mol
• Exact Mass: 778.09
• IUPAC Name: 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene
• SMILES: CC=CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(Cl)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C37H20ClF13O2/c1-2-3-4-5-17-6-7-22(24(39)8-17)18-10-28(43)34(29(44)11-18)36(47,48)52-21-15-26(41)33(27(42)16-21)19-9-23(38)32(25(40)12-19)20-13-30(45)35(31(46)14-20)53-37(49,50)51/h2-3,6-16H,4-5H2,1H3
• InChIKey: RCXYCXMYWKIZEQ-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.99
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The IUPAC name of 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene (CID 123456005) is 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene.

What is the SMILES notation for 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The canonical SMILES for 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene is CC=CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(Cl)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The InChIKey is RCXYCXMYWKIZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20ClF13O2/c1-2-3-4-5-17-6-7-22(24(39)8-17)18-10-28(43)34(29(44)11-18)36(47,48)52-21-15-26(41)33(27(42)16-21)19-9-23(38)32(25(40)12-19)20-13-30(45)35(31(46)14-20)53-37(49,50)51/h2-3,6-16H,4-5H2,1H3.

What are the key properties of 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene?

2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene has a molecular weight of 778.99 g/mol, XLogP of 12.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-(2-fluoro-4-pent-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluorobenzene is sourced from PubChem (CID 123456005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).