2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate

C51H64O11 — CID 102000231

IUPAC2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)c(C(=O)OCCOc3ccc(C(=O)OC(C)CCC)cc3)c2)cc1
InChIInChI=1S/C51H64O11/c1-5-8-10-12-14-16-33-56-42-25-21-40(22-26-42)49(53)61-45-31-32-47(62-50(54)41-23-27-43(28-24-41)57-34-17-15-13-11-9-6-2)46(37-45)51(55)59-36-35-58-44-29-19-39(20-30-44)48(52)60-38(4)18-7-3/h19-32,37-38H,5-18,33-36H2,1-4H3
InChIKeyGGLWRLFOZPUIAS-UHFFFAOYSA-N
MW853.06 g/mol
LogP12.18
Rot. Bonds29

About 2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate

2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate (PubChem CID 102000231) has the molecular formula C51H64O11 and a molecular weight of 853.06 g/mol. Its IUPAC name is 2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate.

Molecular Properties

Compound Name2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
PubChem CID102000231
Molecular FormulaC51H64O11
Molecular Weight853.06 g/mol
Exact Mass852.44
IUPAC Name2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)c(C(=O)OCCOc3ccc(C(=O)OC(C)CCC)cc3)c2)cc1
InChIInChI=1S/C51H64O11/c1-5-8-10-12-14-16-33-56-42-25-21-40(22-26-42)49(53)61-45-31-32-47(62-50(54)41-23-27-43(28-24-41)57-34-17-15-13-11-9-6-2)46(37-45)51(55)59-36-35-58-44-29-19-39(20-30-44)48(52)60-38(4)18-7-3/h19-32,37-38H,5-18,33-36H2,1-4H3
InChIKeyGGLWRLFOZPUIAS-UHFFFAOYSA-N
XLogP12.18
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.06
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate with MolForge

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Related Compounds

[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 91941191
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18950141
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102124974
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
CID 101166363
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate?
The IUPAC name of 2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate (CID 102000231) is 2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate.
What is the SMILES notation for 2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate?
The canonical SMILES for 2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)c(C(=O)OCCOc3ccc(C(=O)OC(C)CCC)cc3)c2)cc1.
What is the InChIKey of 2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate?
The InChIKey is GGLWRLFOZPUIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64O11/c1-5-8-10-12-14-16-33-56-42-25-21-40(22-26-42)49(53)61-45-31-32-47(62-50(54)41-23-27-43(28-24-41)57-34-17-15-13-11-9-6-2)46(37-45)51(55)59-36-35-58-44-29-19-39(20-30-44)48(52)60-38(4)18-7-3/h19-32,37-38H,5-18,33-36H2,1-4H3.
What are the key properties of 2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate?
2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate has a molecular weight of 853.06 g/mol, XLogP of 12.18, 29 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate is sourced from PubChem (CID 102000231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).