[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate

C58H68F2O9 — CID 101353951

IUPAC[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(CCCCCCCCCCCC)cc5)cc4)c3)c(F)c2)c(F)c1
InChIInChI=1S/C58H68F2O9/c1-3-5-7-9-11-13-15-17-19-21-24-43-27-29-44(30-28-43)55(61)66-46-33-31-45(32-34-46)56(62)67-48-25-23-26-49(40-48)68-57(63)52-38-36-50(42-54(52)60)69-58(64)51-37-35-47(41-53(51)59)65-39-22-20-18-16-14-12-10-8-6-4-2/h23,25-38,40-42H,3-22,24,39H2,1-2H3
InChIKeyJTRDIICBEGYNSD-UHFFFAOYSA-N
MW947.17 g/mol
LogP15.60
Rot. Bonds31

About [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate

[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate (PubChem CID 101353951) has the molecular formula C58H68F2O9 and a molecular weight of 947.17 g/mol. Its IUPAC name is [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate.

Molecular Properties

Compound Name[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
PubChem CID101353951
Molecular FormulaC58H68F2O9
Molecular Weight947.17 g/mol
Exact Mass946.48
IUPAC Name[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(CCCCCCCCCCCC)cc5)cc4)c3)c(F)c2)c(F)c1
InChIInChI=1S/C58H68F2O9/c1-3-5-7-9-11-13-15-17-19-21-24-43-27-29-44(30-28-43)55(61)66-46-33-31-45(32-34-46)56(62)67-48-25-23-26-49(40-48)68-57(63)52-38-36-50(42-54(52)60)69-58(64)51-37-35-47(41-53(51)59)65-39-22-20-18-16-14-12-10-8-6-4-2/h23,25-38,40-42H,3-22,24,39H2,1-2H3
InChIKeyJTRDIICBEGYNSD-UHFFFAOYSA-N
XLogP15.60
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.17
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate with MolForge

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Related Compounds

[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate
CID 101353953
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399
[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
CID 21246945
[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
CID 21247081
[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate
CID 21246888
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate?
The IUPAC name of [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate (CID 101353951) is [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate.
What is the SMILES notation for [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate?
The canonical SMILES for [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(CCCCCCCCCCCC)cc5)cc4)c3)c(F)c2)c(F)c1.
What is the InChIKey of [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate?
The InChIKey is JTRDIICBEGYNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68F2O9/c1-3-5-7-9-11-13-15-17-19-21-24-43-27-29-44(30-28-43)55(61)66-46-33-31-45(32-34-46)56(62)67-48-25-23-26-49(40-48)68-57(63)52-38-36-50(42-54(52)60)69-58(64)51-37-35-47(41-53(51)59)65-39-22-20-18-16-14-12-10-8-6-4-2/h23,25-38,40-42H,3-22,24,39H2,1-2H3.
What are the key properties of [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate?
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate has a molecular weight of 947.17 g/mol, XLogP of 15.60, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate is sourced from PubChem (CID 101353951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).