2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene

C27H19F5 — CID 139757194

About 2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene

2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene (PubChem CID 139757194) has the molecular formula C27H19F5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene.

Molecular Properties

• Compound Name: 2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene
• PubChem CID: 139757194
• Molecular Formula: C27H19F5
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.14
• IUPAC Name: 2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene
• SMILES: CCCc1ccc(C#Cc2cc(F)c(C#Cc3cc(F)c(CC)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C27H19F5/c1-3-5-17-6-9-20(23(28)12-17)10-7-18-15-26(31)22(27(32)16-18)11-8-19-13-24(29)21(4-2)25(30)14-19/h6,9,12-16H,3-5H2,1-2H3
• InChIKey: JPGRDFTYTSEDDI-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene?

The IUPAC name of 2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene (CID 139757194) is 2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene.

What is the SMILES notation for 2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene?

The canonical SMILES for 2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene is CCCc1ccc(C#Cc2cc(F)c(C#Cc3cc(F)c(CC)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene?

The InChIKey is JPGRDFTYTSEDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5/c1-3-5-17-6-9-20(23(28)12-17)10-7-18-15-26(31)22(27(32)16-18)11-8-19-13-24(29)21(4-2)25(30)14-19/h6,9,12-16H,3-5H2,1-2H3.

What are the key properties of 2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene?

2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene has a molecular weight of 438.44 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 139757194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).