[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate

C51H44FNO8 — CID 101334399

IUPAC[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
SMILESCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cccc(C(=O)Oc5ccc(C(=O)Oc6ccc(C#N)cc6)cc5)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C51H44FNO8/c1-2-3-4-5-6-7-8-9-11-35-14-18-37(19-15-35)38-20-22-39(23-21-38)49(55)60-45-30-31-46(47(52)33-45)51(57)61-44-13-10-12-41(32-44)50(56)59-43-28-24-40(25-29-43)48(54)58-42-26-16-36(34-53)17-27-42/h10,12-33H,2-9,11H2,1H3
InChIKeyQKMCBTMZBIERAU-UHFFFAOYSA-N
MW817.91 g/mol
LogP11.92
Rot. Bonds18

About [3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate

[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate (PubChem CID 101334399) has the molecular formula C51H44FNO8 and a molecular weight of 817.91 g/mol. Its IUPAC name is [3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate.

Molecular Properties

Compound Name[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
PubChem CID101334399
Molecular FormulaC51H44FNO8
Molecular Weight817.91 g/mol
Exact Mass817.31
IUPAC Name[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
SMILESCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cccc(C(=O)Oc5ccc(C(=O)Oc6ccc(C#N)cc6)cc5)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C51H44FNO8/c1-2-3-4-5-6-7-8-9-11-35-14-18-37(19-15-35)38-20-22-39(23-21-38)49(55)60-45-30-31-46(47(52)33-45)51(57)61-44-13-10-12-41(32-44)50(56)59-43-28-24-40(25-29-43)48(54)58-42-26-16-36(34-53)17-27-42/h10,12-33H,2-9,11H2,1H3
InChIKeyQKMCBTMZBIERAU-UHFFFAOYSA-N
XLogP11.92
TPSA128.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.91
LogP ≤ 511.92
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'}

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Related Compounds

[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
CID 101353951
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate
CID 101353953
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate
CID 58203209
(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
CID 132961428

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate?
The IUPAC name of [3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate (CID 101334399) is [3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate.
What is the SMILES notation for [3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate?
The canonical SMILES for [3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate is CCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cccc(C(=O)Oc5ccc(C(=O)Oc6ccc(C#N)cc6)cc5)c4)c(F)c3)cc2)cc1.
What is the InChIKey of [3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate?
The InChIKey is QKMCBTMZBIERAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44FNO8/c1-2-3-4-5-6-7-8-9-11-35-14-18-37(19-15-35)38-20-22-39(23-21-38)49(55)60-45-30-31-46(47(52)33-45)51(57)61-44-13-10-12-41(32-44)50(56)59-43-28-24-40(25-29-43)48(54)58-42-26-16-36(34-53)17-27-42/h10,12-33H,2-9,11H2,1H3.
What are the key properties of [3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate?
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate has a molecular weight of 817.91 g/mol, XLogP of 11.92, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate is sourced from PubChem (CID 101334399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).