5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

C34H28F8O2 — CID 59329929

About 5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 59329929) has the molecular formula C34H28F8O2 and a molecular weight of 620.58 g/mol. Its IUPAC name is 5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
• PubChem CID: 59329929
• Molecular Formula: C34H28F8O2
• Molecular Weight: 620.58 g/mol
• Exact Mass: 620.20
• IUPAC Name: 5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
• SMILES: CCCOc1ccc(C(F)(F)OC2CCC(c3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)c(F)c1
• InChI: InChI=1S/C34H28F8O2/c1-2-13-43-24-9-12-27(30(37)18-24)34(41,42)44-23-7-3-19(4-8-23)20-5-10-25(28(35)14-20)21-6-11-26(29(36)15-21)22-16-31(38)33(40)32(39)17-22/h5-6,9-12,14-19,23H,2-4,7-8,13H2,1H3
• InChIKey: IFMONVXQSKEFIA-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The IUPAC name of 5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 59329929) is 5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

What is the SMILES notation for 5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The canonical SMILES for 5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is CCCOc1ccc(C(F)(F)OC2CCC(c3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)c(F)c1.

What is the InChIKey of 5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The InChIKey is IFMONVXQSKEFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F8O2/c1-2-13-43-24-9-12-27(30(37)18-24)34(41,42)44-23-7-3-19(4-8-23)20-5-10-25(28(35)14-20)21-6-11-26(29(36)15-21)22-16-31(38)33(40)32(39)17-22/h5-6,9-12,14-19,23H,2-4,7-8,13H2,1H3.

What are the key properties of 5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 620.58 g/mol, XLogP of 10.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 59329929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).