5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene

C37H25F7 — CID 134371362

About 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene

5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene (PubChem CID 134371362) has the molecular formula C37H25F7 and a molecular weight of 602.59 g/mol. Its IUPAC name is 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene.

Molecular Properties

• Compound Name: 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene
• PubChem CID: 134371362
• Molecular Formula: C37H25F7
• Molecular Weight: 602.59 g/mol
• Exact Mass: 602.18
• IUPAC Name: 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene
• SMILES: CCCCc1ccc(-c2ccc(-c3cc(C)c(C#Cc4cc(F)c(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C37H25F7/c1-3-4-5-22-6-9-24(10-7-22)25-11-13-29(31(39)17-25)26-14-21(2)28(30(38)18-26)12-8-23-15-32(40)36(33(41)16-23)27-19-34(42)37(44)35(43)20-27/h6-7,9-11,13-20H,3-5H2,1-2H3
• InChIKey: FPSVXLBIJDNUDJ-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.59
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene?

The IUPAC name of 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene (CID 134371362) is 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene.

What is the SMILES notation for 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene?

The canonical SMILES for 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene is CCCCc1ccc(-c2ccc(-c3cc(C)c(C#Cc4cc(F)c(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene?

The InChIKey is FPSVXLBIJDNUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F7/c1-3-4-5-22-6-9-24(10-7-22)25-11-13-29(31(39)17-25)26-14-21(2)28(30(38)18-26)12-8-23-15-32(40)36(33(41)16-23)27-19-34(42)37(44)35(43)20-27/h6-7,9-11,13-20H,3-5H2,1-2H3.

What are the key properties of 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene?

5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene has a molecular weight of 602.59 g/mol, XLogP of 10.71, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene is sourced from PubChem (CID 134371362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).