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

C37H34F8O2 — CID 59329112

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

5-[4-[4-[difluoro-[2-fluoro-4-[(4-pentylcyclohexyl)methoxy]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 59329112) has the molecular formula C37H34F8O2 and a molecular weight of 662.66 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-[2-fluoro-4-[(4-pentylcyclohexyl)methoxy]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[4-[difluoro-[2-fluoro-4-[(4-pentylcyclohexyl)methoxy]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
• PubChem CID: 59329112
• Molecular Formula: C37H34F8O2
• Molecular Weight: 662.66 g/mol
• Exact Mass: 662.24
• IUPAC Name: 5-[4-[4-[difluoro-[2-fluoro-4-[(4-pentylcyclohexyl)methoxy]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
• SMILES: CCCCCC1CCC(COc2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C37H34F8O2/c1-2-3-4-5-22-6-8-23(9-7-22)21-46-26-12-15-30(33(40)19-26)37(44,45)47-27-11-14-28(32(39)20-27)24-10-13-29(31(38)16-24)25-17-34(41)36(43)35(42)18-25/h10-20,22-23H,2-9,21H2,1H3
• InChIKey: VGTXZGCVSWEYFO-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.66
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-[difluoro-[2-fluoro-4-[(4-pentylcyclohexyl)methoxy]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 59329112) is 5-[4-[4-[difluoro-[2-fluoro-4-[(4-pentylcyclohexyl)methoxy]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

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

The canonical SMILES for 5-[4-[4-[difluoro-[2-fluoro-4-[(4-pentylcyclohexyl)methoxy]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is CCCCCC1CCC(COc2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.

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

The InChIKey is VGTXZGCVSWEYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F8O2/c1-2-3-4-5-22-6-8-23(9-7-22)21-46-26-12-15-30(33(40)19-26)37(44,45)47-27-11-14-28(32(39)20-27)24-10-13-29(31(38)16-24)25-17-34(41)36(43)35(42)18-25/h10-20,22-23H,2-9,21H2,1H3.

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

5-[4-[4-[difluoro-[2-fluoro-4-[(4-pentylcyclohexyl)methoxy]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 662.66 g/mol, XLogP of 11.75, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[difluoro-[2-fluoro-4-[(4-pentylcyclohexyl)methoxy]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 59329112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).