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

C32H22F8O — CID 129037014

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

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene (PubChem CID 129037014) has the molecular formula C32H22F8O and a molecular weight of 574.51 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene.

Molecular Properties

• Compound Name: 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene
• PubChem CID: 129037014
• Molecular Formula: C32H22F8O
• Molecular Weight: 574.51 g/mol
• Exact Mass: 574.15
• IUPAC Name: 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene
• SMILES: CCCCCc1ccc(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/C32H22F8O/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-14-26(34)30(27(35)15-21)32(39,40)41-23-12-13-24(25(33)18-23)22-16-28(36)31(38)29(37)17-22/h6-9,12-18H,2-5H2,1H3
• InChIKey: KUVUCGZPSAPOSP-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene (CID 129037014) is 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene.

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

The canonical SMILES for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene is CCCCCc1ccc(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 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene?

The InChIKey is KUVUCGZPSAPOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F8O/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-14-26(34)30(27(35)15-21)32(39,40)41-23-12-13-24(25(33)18-23)22-16-28(36)31(38)29(37)17-22/h6-9,12-18H,2-5H2,1H3.

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

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene has a molecular weight of 574.51 g/mol, XLogP of 9.45, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 129037014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).