[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate

C58H73F5O10 — CID 101166363

IUPAC[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)c(C(=O)OCCCCCCCCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)cc1
InChIInChI=1S/C58H73F5O10/c1-3-5-7-9-11-16-20-24-38-68-44-32-28-42(29-33-44)56(65)71-46-36-37-48(72-57(66)43-30-34-45(35-31-43)69-39-25-21-17-12-10-8-6-4-2)47(41-46)58(67)70-40-26-22-18-14-13-15-19-23-27-49(64)73-55-53(62)51(60)50(59)52(61)54(55)63/h28-37,41H,3-27,38-40H2,1-2H3
InChIKeyZHANKCQJDGPTIV-UHFFFAOYSA-N
MW1025.20 g/mol
LogP16.13
Rot. Bonds37

About [11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate

[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate (PubChem CID 101166363) has the molecular formula C58H73F5O10 and a molecular weight of 1025.20 g/mol. Its IUPAC name is [11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate.

Molecular Properties

Compound Name[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
PubChem CID101166363
Molecular FormulaC58H73F5O10
Molecular Weight1025.20 g/mol
Exact Mass1024.51
IUPAC Name[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)c(C(=O)OCCCCCCCCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)cc1
InChIInChI=1S/C58H73F5O10/c1-3-5-7-9-11-16-20-24-38-68-44-32-28-42(29-33-44)56(65)71-46-36-37-48(72-57(66)43-30-34-45(35-31-43)69-39-25-21-17-12-10-8-6-4-2)47(41-46)58(67)70-40-26-22-18-14-13-15-19-23-27-49(64)73-55-53(62)51(60)50(59)52(61)54(55)63/h28-37,41H,3-27,38-40H2,1-2H3
InChIKeyZHANKCQJDGPTIV-UHFFFAOYSA-N
XLogP16.13
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.20
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate with MolForge

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Related Compounds

[4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102352497
(2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate
CID 43835995
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 91941191
heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 54106283
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102124974
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
tetradecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253340
pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253334
2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102000231
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340

Frequently Asked Questions

What is the IUPAC name of [11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate?
The IUPAC name of [11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate (CID 101166363) is [11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate.
What is the SMILES notation for [11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate?
The canonical SMILES for [11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)c(C(=O)OCCCCCCCCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)cc1.
What is the InChIKey of [11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate?
The InChIKey is ZHANKCQJDGPTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H73F5O10/c1-3-5-7-9-11-16-20-24-38-68-44-32-28-42(29-33-44)56(65)71-46-36-37-48(72-57(66)43-30-34-45(35-31-43)69-39-25-21-17-12-10-8-6-4-2)47(41-46)58(67)70-40-26-22-18-14-13-15-19-23-27-49(64)73-55-53(62)51(60)50(59)52(61)54(55)63/h28-37,41H,3-27,38-40H2,1-2H3.
What are the key properties of [11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate?
[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate has a molecular weight of 1025.20 g/mol, XLogP of 16.13, 37 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate is sourced from PubChem (CID 101166363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).