5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

C29H16F10O — CID 163687690

About 5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (PubChem CID 163687690) has the molecular formula C29H16F10O and a molecular weight of 570.43 g/mol. Its IUPAC name is 5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
• PubChem CID: 163687690
• Molecular Formula: C29H16F10O
• Molecular Weight: 570.43 g/mol
• Exact Mass: 570.10
• IUPAC Name: 5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
• SMILES: FC(F)=CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C29H16F10O/c30-21-10-17(16-6-4-15(5-7-16)2-1-3-26(35)36)8-9-20(21)18-11-22(31)27(23(32)12-18)29(38,39)40-19-13-24(33)28(37)25(34)14-19/h3-14H,1-2H2
• InChIKey: JQGPMESNRLPZEN-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.43
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The IUPAC name of 5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (CID 163687690) is 5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is FC(F)=CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The InChIKey is JQGPMESNRLPZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F10O/c30-21-10-17(16-6-4-15(5-7-16)2-1-3-26(35)36)8-9-20(21)18-11-22(31)27(23(32)12-18)29(38,39)40-19-13-24(33)28(37)25(34)14-19/h3-14H,1-2H2.

What are the key properties of 5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene has a molecular weight of 570.43 g/mol, XLogP of 9.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 163687690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).