2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene

C42H44F8O — CID 59328375

About 2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene

2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene (PubChem CID 59328375) has the molecular formula C42H44F8O and a molecular weight of 716.80 g/mol. Its IUPAC name is 2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
• PubChem CID: 59328375
• Molecular Formula: C42H44F8O
• Molecular Weight: 716.80 g/mol
• Exact Mass: 716.33
• IUPAC Name: 2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
• SMILES: CCCCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(CCCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C42H44F8O/c1-3-5-7-8-9-10-26-12-14-27(15-13-26)28-16-18-32(35(43)20-28)29-17-19-33(36(44)21-29)30-22-39(47)41(40(48)23-30)42(49,50)51-31-24-37(45)34(11-6-4-2)38(46)25-31/h16-27H,3-15H2,1-2H3
• InChIKey: FRTAJKWDZVQJJK-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.80
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The IUPAC name of 2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene (CID 59328375) is 2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene.

What is the SMILES notation for 2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The canonical SMILES for 2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene is CCCCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(CCCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The InChIKey is FRTAJKWDZVQJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F8O/c1-3-5-7-8-9-10-26-12-14-27(15-13-26)28-16-18-32(35(43)20-28)29-17-19-33(36(44)21-29)30-22-39(47)41(40(48)23-30)42(49,50)51-31-24-37(45)34(11-6-4-2)38(46)25-31/h16-27H,3-15H2,1-2H3.

What are the key properties of 2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene has a molecular weight of 716.80 g/mol, XLogP of 13.96, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene is sourced from PubChem (CID 59328375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).