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

C32H19F11O2 — CID 129036723

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

5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene (PubChem CID 129036723) has the molecular formula C32H19F11O2 and a molecular weight of 644.48 g/mol. Its IUPAC name is 5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
• PubChem CID: 129036723
• Molecular Formula: C32H19F11O2
• Molecular Weight: 644.48 g/mol
• Exact Mass: 644.12
• IUPAC Name: 5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
• SMILES: CCCCOc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C32H19F11O2/c1-2-3-10-44-20-7-6-18(23(33)15-20)5-4-17-11-25(35)30(26(36)12-17)32(42,43)45-21-8-9-22(24(34)16-21)19-13-27(37)29(28(38)14-19)31(39,40)41/h6-9,11-16H,2-3,10H2,1H3
• InChIKey: XOECGZFMZWWAFC-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.48
LogP ≤ 5	9.91
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-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene?

The IUPAC name of 5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene (CID 129036723) is 5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene.

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

The canonical SMILES for 5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene is CCCCOc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

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

The InChIKey is XOECGZFMZWWAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19F11O2/c1-2-3-10-44-20-7-6-18(23(33)15-20)5-4-17-11-25(35)30(26(36)12-17)32(42,43)45-21-8-9-22(24(34)16-21)19-13-27(37)29(28(38)14-19)31(39,40)41/h6-9,11-16H,2-3,10H2,1H3.

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

5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene has a molecular weight of 644.48 g/mol, XLogP of 9.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene is sourced from PubChem (CID 129036723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).