[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate

C56H66O10 — CID 19742372

IUPAC[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C56H66O10/c1-3-5-7-9-11-13-15-20-40-61-48-32-24-45(25-33-48)54(58)64-50-36-28-44(29-37-50)53(57)63-42-52(43-22-18-17-19-23-43)66-56(60)47-30-38-51(39-31-47)65-55(59)46-26-34-49(35-27-46)62-41-21-16-14-12-10-8-6-4-2/h17-19,22-39,52H,3-16,20-21,40-42H2,1-2H3
InChIKeyTTXCUEJHXFXTDY-UHFFFAOYSA-N
MW899.13 g/mol
LogP13.92
Rot. Bonds30

About [4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate

[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate (PubChem CID 19742372) has the molecular formula C56H66O10 and a molecular weight of 899.13 g/mol. Its IUPAC name is [4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
PubChem CID19742372
Molecular FormulaC56H66O10
Molecular Weight899.13 g/mol
Exact Mass898.47
IUPAC Name[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C56H66O10/c1-3-5-7-9-11-13-15-20-40-61-48-32-24-45(25-33-48)54(58)64-50-36-28-44(29-37-50)53(57)63-42-52(43-22-18-17-19-23-43)66-56(60)47-30-38-51(39-31-47)65-55(59)46-26-34-49(35-27-46)62-41-21-16-14-12-10-8-6-4-2/h17-19,22-39,52H,3-16,20-21,40-42H2,1-2H3
InChIKeyTTXCUEJHXFXTDY-UHFFFAOYSA-N
XLogP13.92
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.13
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
CID 19742439
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate
CID 19742368
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate?
The IUPAC name of [4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate (CID 19742372) is [4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)cc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate?
The InChIKey is TTXCUEJHXFXTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66O10/c1-3-5-7-9-11-13-15-20-40-61-48-32-24-45(25-33-48)54(58)64-50-36-28-44(29-37-50)53(57)63-42-52(43-22-18-17-19-23-43)66-56(60)47-30-38-51(39-31-47)65-55(59)46-26-34-49(35-27-46)62-41-21-16-14-12-10-8-6-4-2/h17-19,22-39,52H,3-16,20-21,40-42H2,1-2H3.
What are the key properties of [4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate?
[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate has a molecular weight of 899.13 g/mol, XLogP of 13.92, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate is sourced from PubChem (CID 19742372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).