(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate

C53H72O8 — CID 102342037

IUPAC(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCCCOc3ccc(C(=O)Oc4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C53H72O8/c1-3-5-7-9-11-13-16-20-42-58-48-32-36-50(37-33-48)60-52(54)44-24-28-46(29-25-44)56-40-22-18-15-19-23-41-57-47-30-26-45(27-31-47)53(55)61-51-38-34-49(35-39-51)59-43-21-17-14-12-10-8-6-4-2/h24-39H,3-23,40-43H2,1-2H3
InChIKeyFEEYJCDFWLPTKJ-UHFFFAOYSA-N
MW837.15 g/mol
LogP14.57
Rot. Bonds34

About (4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate (PubChem CID 102342037) has the molecular formula C53H72O8 and a molecular weight of 837.15 g/mol. Its IUPAC name is (4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate.

Molecular Properties

Compound Name(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
PubChem CID102342037
Molecular FormulaC53H72O8
Molecular Weight837.15 g/mol
Exact Mass836.52
IUPAC Name(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCCCOc3ccc(C(=O)Oc4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C53H72O8/c1-3-5-7-9-11-13-16-20-42-58-48-32-36-50(37-33-48)60-52(54)44-24-28-46(29-25-44)56-40-22-18-15-19-23-41-57-47-30-26-45(27-31-47)53(55)61-51-38-34-49(35-39-51)59-43-21-17-14-12-10-8-6-4-2/h24-39H,3-23,40-43H2,1-2H3
InChIKeyFEEYJCDFWLPTKJ-UHFFFAOYSA-N
XLogP14.57
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.15
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate with MolForge

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Related Compounds

[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of (4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate?
The IUPAC name of (4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate (CID 102342037) is (4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate.
What is the SMILES notation for (4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate?
The canonical SMILES for (4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate is CCCCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCCCOc3ccc(C(=O)Oc4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate?
The InChIKey is FEEYJCDFWLPTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H72O8/c1-3-5-7-9-11-13-16-20-42-58-48-32-36-50(37-33-48)60-52(54)44-24-28-46(29-25-44)56-40-22-18-15-19-23-41-57-47-30-26-45(27-31-47)53(55)61-51-38-34-49(35-39-51)59-43-21-17-14-12-10-8-6-4-2/h24-39H,3-23,40-43H2,1-2H3.
What are the key properties of (4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate?
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate has a molecular weight of 837.15 g/mol, XLogP of 14.57, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate is sourced from PubChem (CID 102342037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).