2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene

C36H26ClF7O — CID 59328870

About 2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene

2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene (PubChem CID 59328870) has the molecular formula C36H26ClF7O and a molecular weight of 643.04 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
• PubChem CID: 59328870
• Molecular Formula: C36H26ClF7O
• Molecular Weight: 643.04 g/mol
• Exact Mass: 642.16
• IUPAC Name: 2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(-c5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)cc2)cc1
• InChI: InChI=1S/C36H26ClF7O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)26-17-32(41)35(33(42)18-26)36(43,44)45-27-19-30(39)34(31(40)20-27)25-14-15-28(37)29(38)16-25/h6-20H,2-5H2,1H3
• InChIKey: SDRIKJBCRNIWFU-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.04
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene (CID 59328870) is 2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene.

What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(-c5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)cc2)cc1.

What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The InChIKey is SDRIKJBCRNIWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26ClF7O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)26-17-32(41)35(33(42)18-26)36(43,44)45-27-19-30(39)34(31(40)20-27)25-14-15-28(37)29(38)16-25/h6-20H,2-5H2,1H3.

What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene has a molecular weight of 643.04 g/mol, XLogP of 11.90, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene is sourced from PubChem (CID 59328870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).