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

C36H26F8O — CID 59329540

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

5-[4-[4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-(3,4-difluorophenyl)-1,3-difluorobenzene (PubChem CID 59329540) has the molecular formula C36H26F8O and a molecular weight of 626.59 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-(3,4-difluorophenyl)-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-(3,4-difluorophenyl)-1,3-difluorobenzene
• PubChem CID: 59329540
• Molecular Formula: C36H26F8O
• Molecular Weight: 626.59 g/mol
• Exact Mass: 626.19
• IUPAC Name: 5-[4-[4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-(3,4-difluorophenyl)-1,3-difluorobenzene
• SMILES: CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4cc(F)c(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)cc2)c(F)c1
• InChI: InChI=1S/C36H26F8O/c1-2-3-4-5-21-6-14-28(31(39)16-21)36(43,44)45-26-11-7-22(8-12-26)23-9-13-27(30(38)17-23)25-19-33(41)35(34(42)20-25)24-10-15-29(37)32(40)18-24/h6-20H,2-5H2,1H3
• InChIKey: GQEOVWLGLNJWCM-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 5-[4-[4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-(3,4-difluorophenyl)-1,3-difluorobenzene?

The IUPAC name of 5-[4-[4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-(3,4-difluorophenyl)-1,3-difluorobenzene (CID 59329540) is 5-[4-[4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-(3,4-difluorophenyl)-1,3-difluorobenzene.

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

The canonical SMILES for 5-[4-[4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-(3,4-difluorophenyl)-1,3-difluorobenzene is CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4cc(F)c(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)cc2)c(F)c1.

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

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

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

5-[4-[4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-(3,4-difluorophenyl)-1,3-difluorobenzene 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 5-[4-[4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-(3,4-difluorophenyl)-1,3-difluorobenzene is sourced from PubChem (CID 59329540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).