[4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate

C37H34F6O6 — CID 20762613

About [4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate

[4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate (PubChem CID 20762613) has the molecular formula C37H34F6O6 and a molecular weight of 688.66 g/mol. Its IUPAC name is [4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate.

Molecular Properties

• Compound Name: [4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate
• PubChem CID: 20762613
• Molecular Formula: C37H34F6O6
• Molecular Weight: 688.66 g/mol
• Exact Mass: 688.23
• IUPAC Name: [4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate
• SMILES: COCCCC(C)(c1ccc(OC(C)=O)cc1)c1ccc(OC(=O)c2ccc(C(c3ccc(OC)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C37H34F6O6/c1-24(44)48-31-18-10-26(11-19-31)34(2,22-5-23-46-3)27-12-20-32(21-13-27)49-33(45)25-6-8-28(9-7-25)35(36(38,39)40,37(41,42)43)29-14-16-30(47-4)17-15-29/h6-21H,5,22-23H2,1-4H3
• InChIKey: PJEBUERZOKDWGY-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.66
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate?

The IUPAC name of [4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate (CID 20762613) is [4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate.

What is the SMILES notation for [4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate?

The canonical SMILES for [4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate is COCCCC(C)(c1ccc(OC(C)=O)cc1)c1ccc(OC(=O)c2ccc(C(c3ccc(OC)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.

What is the InChIKey of [4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate?

The InChIKey is PJEBUERZOKDWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F6O6/c1-24(44)48-31-18-10-26(11-19-31)34(2,22-5-23-46-3)27-12-20-32(21-13-27)49-33(45)25-6-8-28(9-7-25)35(36(38,39)40,37(41,42)43)29-14-16-30(47-4)17-15-29/h6-21H,5,22-23H2,1-4H3.

What are the key properties of [4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate?

[4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate has a molecular weight of 688.66 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-acetyloxyphenyl)-5-methoxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 20762613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).