5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene

C34H18F12O — CID 137445818

About 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene

5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene (PubChem CID 137445818) has the molecular formula C34H18F12O and a molecular weight of 670.49 g/mol. Its IUPAC name is 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene
• PubChem CID: 137445818
• Molecular Formula: C34H18F12O
• Molecular Weight: 670.49 g/mol
• Exact Mass: 670.12
• IUPAC Name: 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene
• SMILES: C=CCCc1ccc(C#Cc2cc(F)c(C(F)(F)OC3=CC(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/C34H18F12O/c1-2-3-4-18-5-8-21(24(35)11-18)9-6-19-14-29(40)32(30(41)15-19)34(45,46)47-22-16-25(36)23(26(37)17-22)10-7-20-12-27(38)31(28(39)13-20)33(42,43)44/h2,5,8,11-17,23,25H,1,3-4H2
• InChIKey: AEMKCCOBFZPAAI-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.49
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene?

The IUPAC name of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene (CID 137445818) is 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene is C=CCCc1ccc(C#Cc2cc(F)c(C(F)(F)OC3=CC(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-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene?

The InChIKey is AEMKCCOBFZPAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18F12O/c1-2-3-4-18-5-8-21(24(35)11-18)9-6-19-14-29(40)32(30(41)15-19)34(45,46)47-22-16-25(36)23(26(37)17-22)10-7-20-12-27(38)31(28(39)13-20)33(42,43)44/h2,5,8,11-17,23,25H,1,3-4H2.

What are the key properties of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene?

5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene has a molecular weight of 670.49 g/mol, XLogP of 9.74, 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-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene is sourced from PubChem (CID 137445818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).