5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

C35H34F8O2 — CID 59328200

About 5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (PubChem CID 59328200) has the molecular formula C35H34F8O2 and a molecular weight of 638.64 g/mol. Its IUPAC name is 5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
• PubChem CID: 59328200
• Molecular Formula: C35H34F8O2
• Molecular Weight: 638.64 g/mol
• Exact Mass: 638.24
• IUPAC Name: 5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
• SMILES: C/C=C/COC1CCC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C35H34F8O2/c1-2-3-14-44-25-11-8-21(9-12-25)20-4-6-22(7-5-20)23-10-13-27(28(36)15-23)24-16-29(37)33(30(38)17-24)35(42,43)45-26-18-31(39)34(41)32(40)19-26/h2-3,10,13,15-22,25H,4-9,11-12,14H2,1H3/b3-2+
• InChIKey: OTQMGRYWAIIZHD-NSCUHMNNSA-N
• XLogP: 10.74
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.64
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The IUPAC name of 5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (CID 59328200) is 5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is C/C=C/COC1CCC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)CC1.

What is the InChIKey of 5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The InChIKey is OTQMGRYWAIIZHD-NSCUHMNNSA-N. The full InChI is InChI=1S/C35H34F8O2/c1-2-3-14-44-25-11-8-21(9-12-25)20-4-6-22(7-5-20)23-10-13-27(28(36)15-23)24-16-29(37)33(30(38)17-24)35(42,43)45-26-18-31(39)34(41)32(40)19-26/h2-3,10,13,15-22,25H,4-9,11-12,14H2,1H3/b3-2+.

What are the key properties of 5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene has a molecular weight of 638.64 g/mol, XLogP of 10.74, 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-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 59328200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).