5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene

C31H17F7 — CID 59247255

About 5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene

5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 59247255) has the molecular formula C31H17F7 and a molecular weight of 522.46 g/mol. Its IUPAC name is 5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

• Compound Name: 5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
• PubChem CID: 59247255
• Molecular Formula: C31H17F7
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.12
• IUPAC Name: 5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
• SMILES: CCc1ccc(-c2ccc(C#Cc3ccc(-c4cc(F)c(C#CC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C31H17F7/c1-2-19-3-7-21(8-4-19)23-11-10-22(27(32)16-23)9-5-20-6-12-25(28(33)15-20)24-17-29(34)26(30(35)18-24)13-14-31(36,37)38/h3-4,6-8,10-12,15-18H,2H2,1H3
• InChIKey: YVNGZYBVBSSVCL-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	8.45
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 5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?

The IUPAC name of 5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 59247255) is 5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene.

What is the SMILES notation for 5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?

The canonical SMILES for 5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene is CCc1ccc(-c2ccc(C#Cc3ccc(-c4cc(F)c(C#CC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?

The InChIKey is YVNGZYBVBSSVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F7/c1-2-19-3-7-21(8-4-19)23-11-10-22(27(32)16-23)9-5-20-6-12-25(28(33)15-20)24-17-29(34)26(30(35)18-24)13-14-31(36,37)38/h3-4,6-8,10-12,15-18H,2H2,1H3.

What are the key properties of 5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?

5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 522.46 g/mol, XLogP of 8.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 59247255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).