[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate

C32H30F6O3 — CID 88856521

About [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate

[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate (PubChem CID 88856521) has the molecular formula C32H30F6O3 and a molecular weight of 576.58 g/mol. Its IUPAC name is [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate.

Molecular Properties

• Compound Name: [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate
• PubChem CID: 88856521
• Molecular Formula: C32H30F6O3
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.21
• IUPAC Name: [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate
• SMILES: CCCCCCOc1ccc(C(=O)Oc2ccc(C3=CCC(c4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C32H30F6O3/c1-3-4-5-6-17-40-24-15-14-23(29(36)30(24)37)32(39)41-25-16-13-22(28(35)31(25)38)20-10-8-19(9-11-20)21-12-7-18(2)26(33)27(21)34/h7,10,12-16,19H,3-6,8-9,11,17H2,1-2H3
• InChIKey: ZJGDHZIWZFXAMT-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate?

The IUPAC name of [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate (CID 88856521) is [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate.

What is the SMILES notation for [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate?

The canonical SMILES for [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(C3=CCC(c4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate?

The InChIKey is ZJGDHZIWZFXAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6O3/c1-3-4-5-6-17-40-24-15-14-23(29(36)30(24)37)32(39)41-25-16-13-22(28(35)31(25)38)20-10-8-19(9-11-20)21-12-7-18(2)26(33)27(21)34/h7,10,12-16,19H,3-6,8-9,11,17H2,1-2H3.

What are the key properties of [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate?

[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate has a molecular weight of 576.58 g/mol, XLogP of 9.36, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate is sourced from PubChem (CID 88856521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).