5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene

C36H24F10O3 — CID 59328856

About 5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene

5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene (PubChem CID 59328856) has the molecular formula C36H24F10O3 and a molecular weight of 694.57 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene
• PubChem CID: 59328856
• Molecular Formula: C36H24F10O3
• Molecular Weight: 694.57 g/mol
• Exact Mass: 694.16
• IUPAC Name: 5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene
• SMILES: CCCCOc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C36H24F10O3/c1-2-3-14-47-24-8-4-20(5-9-24)23-17-31(40)34(32(41)18-23)35(42,43)48-25-10-12-27(29(38)19-25)21-6-11-26(28(37)15-21)22-7-13-33(30(39)16-22)49-36(44,45)46/h4-13,15-19H,2-3,14H2,1H3
• InChIKey: FQYGRAKNNOQLSD-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 5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene?

The IUPAC name of 5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene (CID 59328856) is 5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene?

The canonical SMILES for 5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene is CCCCOc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene?

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

What are the key properties of 5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene?

5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene 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 5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 59328856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).