[4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate

C82H102Cl2F14O15Si4 — CID 101002972

About [4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate

[4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 101002972) has the molecular formula C82H102Cl2F14O15Si4 and a molecular weight of 1776.92 g/mol. Its IUPAC name is [4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: [4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate
• PubChem CID: 101002972
• Molecular Formula: C82H102Cl2F14O15Si4
• Molecular Weight: 1776.92 g/mol
• Exact Mass: 1774.54
• IUPAC Name: [4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate
• SMILES: C[C@@H](Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCCCCCCCCCOc4ccc(-c5ccc(OC(=O)c6ccc(O[C@H](C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c(Cl)c6)cc5)cc4)cc3)cc2)cc1Cl)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C82H102Cl2F14O15Si4/c1-57(73(99)105-55-77(85,86)79(89,90)81(93,94)95)107-71-47-37-63(53-69(71)83)75(101)109-67-43-33-61(34-44-67)59-29-39-65(40-30-59)103-49-25-21-17-13-11-15-19-23-27-51-114(3,4)111-116(7,8)113-117(9,10)112-115(5,6)52-28-24-20-16-12-14-18-22-26-50-104-66-41-31-60(32-42-66)62-35-45-68(46-36-62)110-76(102)64-38-48-72(70(84)54-64)108-58(2)74(100)106-56-78(87,88)80(91,92)82(96,97)98/h29-48,53-54,57-58H,11-28,49-52,55-56H2,1-10H3/t57-,58-/m1/s1
• InChIKey: JYCVYAHLSXTYTK-YZCGSYMESA-N
• XLogP: 25.40
• TPSA: 169.81 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 50
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.92
LogP ≤ 5	25.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate?

The IUPAC name of [4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate (CID 101002972) is [4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate.

What is the SMILES notation for [4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate?

The canonical SMILES for [4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate is C[C@@H](Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCCCCCCCCCOc4ccc(-c5ccc(OC(=O)c6ccc(O[C@H](C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c(Cl)c6)cc5)cc4)cc3)cc2)cc1Cl)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate?

The InChIKey is JYCVYAHLSXTYTK-YZCGSYMESA-N. The full InChI is InChI=1S/C82H102Cl2F14O15Si4/c1-57(73(99)105-55-77(85,86)79(89,90)81(93,94)95)107-71-47-37-63(53-69(71)83)75(101)109-67-43-33-61(34-44-67)59-29-39-65(40-30-59)103-49-25-21-17-13-11-15-19-23-27-51-114(3,4)111-116(7,8)113-117(9,10)112-115(5,6)52-28-24-20-16-12-14-18-22-26-50-104-66-41-31-60(32-42-66)62-35-45-68(46-36-62)110-76(102)64-38-48-72(70(84)54-64)108-58(2)74(100)106-56-78(87,88)80(91,92)82(96,97)98/h29-48,53-54,57-58H,11-28,49-52,55-56H2,1-10H3/t57-,58-/m1/s1.

What are the key properties of [4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate?

[4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 1776.92 g/mol, XLogP of 25.40, 50 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[11-[[[[11-[4-[4-[3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoyl]oxyphenyl]phenoxy]undecyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-chloro-4-[(2R)-1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 101002972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).