5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene

C36H18ClF13O2 — CID 87527992

About 5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene

5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene (PubChem CID 87527992) has the molecular formula C36H18ClF13O2 and a molecular weight of 764.96 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene
• PubChem CID: 87527992
• Molecular Formula: C36H18ClF13O2
• Molecular Weight: 764.96 g/mol
• Exact Mass: 764.08
• IUPAC Name: 5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene
• SMILES: C=CCCc1cc(F)c(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4ccc(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C36H18ClF13O2/c1-2-3-4-16-7-24(39)32(25(40)8-16)19-12-27(42)33(28(43)13-19)35(46,47)51-20-14-22(37)31(26(41)15-20)17-5-6-21(23(38)9-17)18-10-29(44)34(30(45)11-18)52-36(48,49)50/h2,5-15H,1,3-4H2
• InChIKey: FILONZRAHWJHJW-UHFFFAOYSA-N
• XLogP: 12.60
• 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	764.96
LogP ≤ 5	12.60
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 5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The IUPAC name of 5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene (CID 87527992) is 5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The canonical SMILES for 5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene is C=CCCc1cc(F)c(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4ccc(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)c(F)c1.

What is the InChIKey of 5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The InChIKey is FILONZRAHWJHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18ClF13O2/c1-2-3-4-16-7-24(39)32(25(40)8-16)19-12-27(42)33(28(43)13-19)35(46,47)51-20-14-22(37)31(26(41)15-20)17-5-6-21(23(38)9-17)18-10-29(44)34(30(45)11-18)52-36(48,49)50/h2,5-15H,1,3-4H2.

What are the key properties of 5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene has a molecular weight of 764.96 g/mol, XLogP of 12.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[[3-chloro-4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-5-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 87527992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).