5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene

C31H20F8O — CID 129037017

About 5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene

5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene (PubChem CID 129037017) has the molecular formula C31H20F8O and a molecular weight of 560.48 g/mol. Its IUPAC name is 5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
• PubChem CID: 129037017
• Molecular Formula: C31H20F8O
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.14
• IUPAC Name: 5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
• SMILES: CCCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C31H20F8O/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-13-25(33)29(26(34)14-20)31(38,39)40-22-11-12-23(24(32)17-22)21-15-27(35)30(37)28(36)16-21/h5-8,11-17H,2-4H2,1H3
• InChIKey: QSNJQIGFKQSOCF-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	9.06
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?

The IUPAC name of 5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene (CID 129037017) is 5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene is CCCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?

The InChIKey is QSNJQIGFKQSOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F8O/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-13-25(33)29(26(34)14-20)31(38,39)40-22-11-12-23(24(32)17-22)21-15-27(35)30(37)28(36)16-21/h5-8,11-17H,2-4H2,1H3.

What are the key properties of 5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?

5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene has a molecular weight of 560.48 g/mol, XLogP of 9.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 129037017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).