2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene

C37H21ClF12O2 — CID 89475892

About 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene

2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene (PubChem CID 89475892) has the molecular formula C37H21ClF12O2 and a molecular weight of 761.00 g/mol. Its IUPAC name is 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene
• PubChem CID: 89475892
• Molecular Formula: C37H21ClF12O2
• Molecular Weight: 761.00 g/mol
• Exact Mass: 760.10
• IUPAC Name: 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene
• SMILES: C/C=C/CCc1ccc(-c2cc(F)c(OC(F)(F)c3cc(F)c(-c4cc(F)c(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(Cl)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C37H21ClF12O2/c1-2-3-4-5-18-6-8-19(9-7-18)20-11-28(42)34(29(43)12-20)51-36(46,47)23-16-26(40)33(27(41)17-23)21-10-24(38)32(25(39)13-21)22-14-30(44)35(31(45)15-22)52-37(48,49)50/h2-3,6-17H,4-5H2,1H3/b3-2+
• InChIKey: WFLWLWVMTVSASJ-NSCUHMNNSA-N
• XLogP: 12.85
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.00
LogP ≤ 5	12.85
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-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene?

The IUPAC name of 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene (CID 89475892) is 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-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-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene?

The canonical SMILES for 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene is C/C=C/CCc1ccc(-c2cc(F)c(OC(F)(F)c3cc(F)c(-c4cc(F)c(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(Cl)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene?

The InChIKey is WFLWLWVMTVSASJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C37H21ClF12O2/c1-2-3-4-5-18-6-8-19(9-7-18)20-11-28(42)34(29(43)12-20)51-36(46,47)23-16-26(40)33(27(41)17-23)21-10-24(38)32(25(39)13-21)22-14-30(44)35(31(45)15-22)52-37(48,49)50/h2-3,6-17H,4-5H2,1H3/b3-2+.

What are the key properties of 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene?

2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-[[2,6-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene has a molecular weight of 761.00 g/mol, XLogP of 12.85, 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-[4-[(E)-pent-3-enyl]phenyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene is sourced from PubChem (CID 89475892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).