[4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate

C34H36F4O3 — CID 58453622

About [4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate

[4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate (PubChem CID 58453622) has the molecular formula C34H36F4O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is [4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate.

Molecular Properties

• Compound Name: [4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate
• PubChem CID: 58453622
• Molecular Formula: C34H36F4O3
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.26
• IUPAC Name: [4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate
• SMILES: CCOc1ccc(C2CCC(c3ccc(C(=O)OC4CCC(c5ccc(C)c(F)c5F)CC4)cc3)CC2)c(F)c1F
• InChI: InChI=1S/C34H36F4O3/c1-3-40-29-19-18-28(32(37)33(29)38)23-9-5-21(6-10-23)22-7-11-25(12-8-22)34(39)41-26-15-13-24(14-16-26)27-17-4-20(2)30(35)31(27)36/h4,7-8,11-12,17-19,21,23-24,26H,3,5-6,9-10,13-16H2,1-2H3
• InChIKey: AJPWOFWMBUUHAC-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate?

The IUPAC name of [4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate (CID 58453622) is [4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate.

What is the SMILES notation for [4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate?

The canonical SMILES for [4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate is CCOc1ccc(C2CCC(c3ccc(C(=O)OC4CCC(c5ccc(C)c(F)c5F)CC4)cc3)CC2)c(F)c1F.

What is the InChIKey of [4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate?

The InChIKey is AJPWOFWMBUUHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4O3/c1-3-40-29-19-18-28(32(37)33(29)38)23-9-5-21(6-10-23)22-7-11-25(12-8-22)34(39)41-26-15-13-24(14-16-26)27-17-4-20(2)30(35)31(27)36/h4,7-8,11-12,17-19,21,23-24,26H,3,5-6,9-10,13-16H2,1-2H3.

What are the key properties of [4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate?

[4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate has a molecular weight of 568.65 g/mol, XLogP of 9.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate is sourced from PubChem (CID 58453622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).