1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene

C32H34F6O2 — CID 88856456

About 1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene

1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene (PubChem CID 88856456) has the molecular formula C32H34F6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene
• PubChem CID: 88856456
• Molecular Formula: C32H34F6O2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.25
• IUPAC Name: 1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene
• SMILES: CCCCCCOc1ccc(COc2ccc(C3CCC(c4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C32H34F6O2/c1-3-4-5-6-17-39-25-15-12-22(28(34)31(25)37)18-40-26-16-14-24(30(36)32(26)38)21-10-8-20(9-11-21)23-13-7-19(2)27(33)29(23)35/h7,12-16,20-21H,3-6,8-11,17-18H2,1-2H3
• InChIKey: TXXQMLNOEBQYCO-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene?

The IUPAC name of 1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene (CID 88856456) is 1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene?

The canonical SMILES for 1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene is CCCCCCOc1ccc(COc2ccc(C3CCC(c4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene?

The InChIKey is TXXQMLNOEBQYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6O2/c1-3-4-5-6-17-39-25-15-12-22(28(34)31(25)37)18-40-26-16-14-24(30(36)32(26)38)21-10-8-20(9-11-21)23-13-7-19(2)27(33)29(23)35/h7,12-16,20-21H,3-6,8-11,17-18H2,1-2H3.

What are the key properties of 1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene?

1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene has a molecular weight of 564.61 g/mol, XLogP of 9.81, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 88856456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).