[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate

C59H51F2NO8 — CID 101239592

About [2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate

[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate (PubChem CID 101239592) has the molecular formula C59H51F2NO8 and a molecular weight of 940.05 g/mol. Its IUPAC name is [2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate.

Molecular Properties

• Compound Name: [2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
• PubChem CID: 101239592
• Molecular Formula: C59H51F2NO8
• Molecular Weight: 940.05 g/mol
• Exact Mass: 939.36
• IUPAC Name: [2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
• SMILES: CCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cccc(OC(=O)c5ccc(OC(=O)c6ccc(-c7ccc(CCCCCC)cc7)cc6)cc5F)c4C#N)c(F)c3)cc2)cc1
• InChI: InChI=1S/C59H51F2NO8/c1-3-5-7-9-12-39-16-20-41(21-17-39)43-24-28-45(29-25-43)56(63)67-47-32-34-49(52(60)36-47)58(65)69-54-14-11-15-55(51(54)38-62)70-59(66)50-35-33-48(37-53(50)61)68-57(64)46-30-26-44(27-31-46)42-22-18-40(19-23-42)13-10-8-6-4-2/h11,14-37H,3-10,12-13H2,1-2H3
• InChIKey: PEZQHFWJBBHPEM-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 128.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.05
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate?

The IUPAC name of [2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate (CID 101239592) is [2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate.

What is the SMILES notation for [2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate?

The canonical SMILES for [2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate is CCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cccc(OC(=O)c5ccc(OC(=O)c6ccc(-c7ccc(CCCCCC)cc7)cc6)cc5F)c4C#N)c(F)c3)cc2)cc1.

What is the InChIKey of [2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate?

The InChIKey is PEZQHFWJBBHPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H51F2NO8/c1-3-5-7-9-12-39-16-20-41(21-17-39)43-24-28-45(29-25-43)56(63)67-47-32-34-49(52(60)36-47)58(65)69-54-14-11-15-55(51(54)38-62)70-59(66)50-35-33-48(37-53(50)61)68-57(64)46-30-26-44(27-31-46)42-22-18-40(19-23-42)13-10-8-6-4-2/h11,14-37H,3-10,12-13H2,1-2H3.

What are the key properties of [2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate?

[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate has a molecular weight of 940.05 g/mol, XLogP of 14.29, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 101239592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).