5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene

C34H18F12O2 — CID 129036449

About 5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene

5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene (PubChem CID 129036449) has the molecular formula C34H18F12O2 and a molecular weight of 686.49 g/mol. Its IUPAC name is 5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
• PubChem CID: 129036449
• Molecular Formula: C34H18F12O2
• Molecular Weight: 686.49 g/mol
• Exact Mass: 686.11
• IUPAC Name: 5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
• SMILES: CCCCOc1cc(F)c(C(F)(F)Oc2ccc(C#Cc3cc(F)c(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C34H18F12O2/c1-2-3-10-47-22-16-29(40)32(30(41)17-22)34(45,46)48-21-8-7-20(24(35)15-21)6-4-18-11-25(36)23(26(37)12-18)9-5-19-13-27(38)31(28(39)14-19)33(42,43)44/h7-8,11-17H,2-3,10H2,1H3
• InChIKey: UVWWUEJBKKGFQV-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.49
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene?

The IUPAC name of 5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene (CID 129036449) is 5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene?

The canonical SMILES for 5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene is CCCCOc1cc(F)c(C(F)(F)Oc2ccc(C#Cc3cc(F)c(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene?

The InChIKey is UVWWUEJBKKGFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18F12O2/c1-2-3-10-47-22-16-29(40)32(30(41)17-22)34(45,46)48-21-8-7-20(24(35)15-21)6-4-18-11-25(36)23(26(37)12-18)9-5-19-13-27(38)31(28(39)14-19)33(42,43)44/h7-8,11-17H,2-3,10H2,1H3.

What are the key properties of 5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene?

5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene has a molecular weight of 686.49 g/mol, XLogP of 9.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene is sourced from PubChem (CID 129036449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).