5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene

C32H23F7O — CID 134212584

About 5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 134212584) has the molecular formula C32H23F7O and a molecular weight of 556.52 g/mol. Its IUPAC name is 5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
• PubChem CID: 134212584
• Molecular Formula: C32H23F7O
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.16
• IUPAC Name: 5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
• SMILES: CCCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C32H23F7O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-15-26(28(34)16-22)32(38,39)40-24-13-14-25(27(33)19-24)23-17-29(35)31(37)30(36)18-23/h6-9,12-19H,2-5H2,1H3
• InChIKey: XLRREHQYMOLMGO-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	9.31
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 5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The IUPAC name of 5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 134212584) is 5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene.

What is the SMILES notation for 5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The canonical SMILES for 5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene is CCCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The InChIKey is XLRREHQYMOLMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F7O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-15-26(28(34)16-22)32(38,39)40-24-13-14-25(27(33)19-24)23-17-29(35)31(37)30(36)18-23/h6-9,12-19H,2-5H2,1H3.

What are the key properties of 5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 556.52 g/mol, XLogP of 9.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 134212584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).