2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

C36H26F8O — CID 59329168

About 2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (PubChem CID 59329168) has the molecular formula C36H26F8O and a molecular weight of 626.59 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• PubChem CID: 59329168
• Molecular Formula: C36H26F8O
• Molecular Weight: 626.59 g/mol
• Exact Mass: 626.19
• IUPAC Name: 2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(-c5ccc(F)cc5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C36H26F8O/c1-2-3-4-5-21-6-8-22(9-7-21)24-12-15-28(29(38)16-24)25-17-32(41)35(33(42)18-25)36(43,44)45-27-19-30(39)34(31(40)20-27)23-10-13-26(37)14-11-23/h6-20H,2-5H2,1H3
• InChIKey: FYNAWONZTUJHQU-UHFFFAOYSA-N
• XLogP: 11.38
• 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	626.59
LogP ≤ 5	11.38
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-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The IUPAC name of 2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (CID 59329168) is 2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

What is the SMILES notation for 2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The canonical SMILES for 2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(-c5ccc(F)cc5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The InChIKey is FYNAWONZTUJHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F8O/c1-2-3-4-5-21-6-8-22(9-7-21)24-12-15-28(29(38)16-24)25-17-32(41)35(33(42)18-25)36(43,44)45-27-19-30(39)34(31(40)20-27)23-10-13-26(37)14-11-23/h6-20H,2-5H2,1H3.

What are the key properties of 2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 626.59 g/mol, XLogP of 11.38, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 59329168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).