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

C33H17ClF8O — CID 129037120

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

5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-(3-chloro-4,5-difluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene (PubChem CID 129037120) has the molecular formula C33H17ClF8O and a molecular weight of 616.94 g/mol. Its IUPAC name is 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-(3-chloro-4,5-difluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-(3-chloro-4,5-difluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
• PubChem CID: 129037120
• Molecular Formula: C33H17ClF8O
• Molecular Weight: 616.94 g/mol
• Exact Mass: 616.08
• IUPAC Name: 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-(3-chloro-4,5-difluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
• SMILES: C=CCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(Cl)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C33H17ClF8O/c1-2-3-4-19-5-8-22(26(35)14-19)10-7-21-15-28(37)31(29(38)16-21)33(41,42)43-24-12-11-23(27(36)18-24)9-6-20-13-25(34)32(40)30(39)17-20/h2,5,8,11-18H,1,3-4H2
• InChIKey: UBFVZMBVODBGNN-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.94
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-(3-chloro-4,5-difluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene?

The IUPAC name of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-(3-chloro-4,5-difluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene (CID 129037120) is 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-(3-chloro-4,5-difluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene.

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

The canonical SMILES for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-(3-chloro-4,5-difluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene is C=CCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(Cl)c4)c(F)c3)c(F)c2)c(F)c1.

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

The InChIKey is UBFVZMBVODBGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17ClF8O/c1-2-3-4-19-5-8-22(26(35)14-19)10-7-21-15-28(37)31(29(38)16-21)33(41,42)43-24-12-11-23(27(36)18-24)9-6-20-13-25(34)32(40)30(39)17-20/h2,5,8,11-18H,1,3-4H2.

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

5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-(3-chloro-4,5-difluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene has a molecular weight of 616.94 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-(3-chloro-4,5-difluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene is sourced from PubChem (CID 129037120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).