1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene

C33H36F6O2 — CID 122643372

About 1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene

1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene (PubChem CID 122643372) has the molecular formula C33H36F6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
• PubChem CID: 122643372
• Molecular Formula: C33H36F6O2
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.26
• IUPAC Name: 1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
• SMILES: CCCCCOc1ccc(CCc2ccc(C3CCC(c4ccc(OCC)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C33H36F6O2/c1-3-5-6-19-41-27-17-14-23(29(35)32(27)38)12-11-22-13-15-24(30(36)28(22)34)20-7-9-21(10-8-20)25-16-18-26(40-4-2)33(39)31(25)37/h13-18,20-21H,3-12,19H2,1-2H3
• InChIKey: ODPKAIRGJPIGQB-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	9.72
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-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene?

The IUPAC name of 1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene (CID 122643372) is 1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene?

The canonical SMILES for 1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene is CCCCCOc1ccc(CCc2ccc(C3CCC(c4ccc(OCC)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene?

The InChIKey is ODPKAIRGJPIGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F6O2/c1-3-5-6-19-41-27-17-14-23(29(35)32(27)38)12-11-22-13-15-24(30(36)28(22)34)20-7-9-21(10-8-20)25-16-18-26(40-4-2)33(39)31(25)37/h13-18,20-21H,3-12,19H2,1-2H3.

What are the key properties of 1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene?

1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene has a molecular weight of 578.64 g/mol, XLogP of 9.72, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 122643372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).