4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene

C36H24F10O3 — CID 59328546

About 4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene

4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene (PubChem CID 59328546) has the molecular formula C36H24F10O3 and a molecular weight of 694.57 g/mol. Its IUPAC name is 4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene.

Molecular Properties

• Compound Name: 4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene
• PubChem CID: 59328546
• Molecular Formula: C36H24F10O3
• Molecular Weight: 694.57 g/mol
• Exact Mass: 694.16
• IUPAC Name: 4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene
• SMILES: CCCCOc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C36H24F10O3/c1-2-3-14-47-23-8-12-28(32(40)18-23)35(42,43)48-24-7-11-27(31(39)19-24)21-5-9-25(29(37)16-21)20-4-10-26(30(38)15-20)22-6-13-34(33(41)17-22)49-36(44,45)46/h4-13,15-19H,2-3,14H2,1H3
• InChIKey: LROFWJVUTMZYBL-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.57
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene?

The IUPAC name of 4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene (CID 59328546) is 4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene.

What is the SMILES notation for 4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene?

The canonical SMILES for 4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene is CCCCOc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene?

The InChIKey is LROFWJVUTMZYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F10O3/c1-2-3-14-47-23-8-12-28(32(40)18-23)35(42,43)48-24-7-11-27(31(39)19-24)21-5-9-25(29(37)16-21)20-4-10-26(30(38)15-20)22-6-13-34(33(41)17-22)49-36(44,45)46/h4-13,15-19H,2-3,14H2,1H3.

What are the key properties of 4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene?

4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene has a molecular weight of 694.57 g/mol, XLogP of 11.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene is sourced from PubChem (CID 59328546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).