5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene

C32H18F10O — CID 129037405

About 5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene

5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene (PubChem CID 129037405) has the molecular formula C32H18F10O and a molecular weight of 608.48 g/mol. Its IUPAC name is 5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
• PubChem CID: 129037405
• Molecular Formula: C32H18F10O
• Molecular Weight: 608.48 g/mol
• Exact Mass: 608.12
• IUPAC Name: 5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
• SMILES: C=CCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C32H18F10O/c1-2-3-4-18-5-8-20(9-6-18)22-12-11-21(24(33)15-22)10-7-19-13-25(34)30(26(35)14-19)32(41,42)43-23-16-27(36)29(28(37)17-23)31(38,39)40/h2,5-6,8-9,11-17H,1,3-4H2
• InChIKey: YBKDKYSOBJRJBO-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.48
LogP ≤ 5	9.71
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-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene?

The IUPAC name of 5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene (CID 129037405) is 5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene.

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

The canonical SMILES for 5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene is C=CCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene?

The InChIKey is YBKDKYSOBJRJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F10O/c1-2-3-4-18-5-8-20(9-6-18)22-12-11-21(24(33)15-22)10-7-19-13-25(34)30(26(35)14-19)32(41,42)43-23-16-27(36)29(28(37)17-23)31(38,39)40/h2,5-6,8-9,11-17H,1,3-4H2.

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

5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene has a molecular weight of 608.48 g/mol, XLogP of 9.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene is sourced from PubChem (CID 129037405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).