[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate

C27H22F6O2 — CID 59247696

About [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate

[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate (PubChem CID 59247696) has the molecular formula C27H22F6O2 and a molecular weight of 492.46 g/mol. Its IUPAC name is [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate.

Molecular Properties

• Compound Name: [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate
• PubChem CID: 59247696
• Molecular Formula: C27H22F6O2
• Molecular Weight: 492.46 g/mol
• Exact Mass: 492.15
• IUPAC Name: [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate
• SMILES: CCCCCc1ccc(C(=O)Oc2ccc(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C27H22F6O2/c1-2-3-4-5-17-6-8-18(9-7-17)26(34)35-20-10-11-21(25(30)16-20)19-14-23(28)22(24(29)15-19)12-13-27(31,32)33/h6-16H,2-5H2,1H3/b13-12+
• InChIKey: WEOZGQFFFDRDEG-OUKQBFOZSA-N
• XLogP: 8.30
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.46
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate?

The IUPAC name of [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate (CID 59247696) is [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate.

What is the SMILES notation for [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate?

The canonical SMILES for [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)c(F)c2)cc1.

What is the InChIKey of [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate?

The InChIKey is WEOZGQFFFDRDEG-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H22F6O2/c1-2-3-4-5-17-6-8-18(9-7-17)26(34)35-20-10-11-21(25(30)16-20)19-14-23(28)22(24(29)15-19)12-13-27(31,32)33/h6-16H,2-5H2,1H3/b13-12+.

What are the key properties of [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate?

[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate has a molecular weight of 492.46 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate is sourced from PubChem (CID 59247696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).