[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate

C29H24F6O2 — CID 162555888

About [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate

[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate (PubChem CID 162555888) has the molecular formula C29H24F6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate.

Molecular Properties

• Compound Name: [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate
• PubChem CID: 162555888
• Molecular Formula: C29H24F6O2
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.17
• IUPAC Name: [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate
• SMILES: CC1CCC(c2ccc(-c3ccc(C(=O)Oc4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)CC1
• InChI: InChI=1S/C29H24F6O2/c1-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21-10-11-24(25(30)14-21)28(36)37-22-15-26(31)23(27(32)16-22)12-13-29(33,34)35/h6-18H,2-5H2,1H3/b13-12+
• InChIKey: ARSUAEMLRLNWNB-OUKQBFOZSA-N
• XLogP: 8.86
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate?

The IUPAC name of [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate (CID 162555888) is [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate.

What is the SMILES notation for [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate?

The canonical SMILES for [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate is CC1CCC(c2ccc(-c3ccc(C(=O)Oc4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)CC1.

What is the InChIKey of [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate?

The InChIKey is ARSUAEMLRLNWNB-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H24F6O2/c1-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21-10-11-24(25(30)14-21)28(36)37-22-15-26(31)23(27(32)16-22)12-13-29(33,34)35/h6-18H,2-5H2,1H3/b13-12+.

What are the key properties of [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate?

[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate has a molecular weight of 518.50 g/mol, XLogP of 8.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 162555888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).