[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate

C71H92O8 — CID 122380528

IUPAC[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCCOc4ccc(OC(=O)c5ccc(-c6ccc(OCCCCCCCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C71H92O8/c1-3-5-7-9-11-13-15-17-19-21-23-26-54-74-64-42-38-60(39-43-64)58-30-34-62(35-31-58)70(72)78-68-50-46-66(47-51-68)76-56-28-25-29-57-77-67-48-52-69(53-49-67)79-71(73)63-36-32-59(33-37-63)61-40-44-65(45-41-61)75-55-27-24-22-20-18-16-14-12-10-8-6-4-2/h30-53H,3-29,54-57H2,1-2H3
InChIKeyCTBZOIBHHWEJAJ-UHFFFAOYSA-N
MW1073.51 g/mol
LogP20.25
Rot. Bonds42

About [4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate

[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate (PubChem CID 122380528) has the molecular formula C71H92O8 and a molecular weight of 1073.51 g/mol. Its IUPAC name is [4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
PubChem CID122380528
Molecular FormulaC71H92O8
Molecular Weight1073.51 g/mol
Exact Mass1072.68
IUPAC Name[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCCOc4ccc(OC(=O)c5ccc(-c6ccc(OCCCCCCCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C71H92O8/c1-3-5-7-9-11-13-15-17-19-21-23-26-54-74-64-42-38-60(39-43-64)58-30-34-62(35-31-58)70(72)78-68-50-46-66(47-51-68)76-56-28-25-29-57-77-67-48-52-69(53-49-67)79-71(73)63-36-32-59(33-37-63)61-40-44-65(45-41-61)75-55-27-24-22-20-18-16-14-12-10-8-6-4-2/h30-53H,3-29,54-57H2,1-2H3
InChIKeyCTBZOIBHHWEJAJ-UHFFFAOYSA-N
XLogP20.25
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.51
LogP ≤ 520.25
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-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate with MolForge

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Related Compounds

[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[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-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate?
The IUPAC name of [4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate (CID 122380528) is [4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate.
What is the SMILES notation for [4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate?
The canonical SMILES for [4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate is CCCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCCOc4ccc(OC(=O)c5ccc(-c6ccc(OCCCCCCCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate?
The InChIKey is CTBZOIBHHWEJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H92O8/c1-3-5-7-9-11-13-15-17-19-21-23-26-54-74-64-42-38-60(39-43-64)58-30-34-62(35-31-58)70(72)78-68-50-46-66(47-51-68)76-56-28-25-29-57-77-67-48-52-69(53-49-67)79-71(73)63-36-32-59(33-37-63)61-40-44-65(45-41-61)75-55-27-24-22-20-18-16-14-12-10-8-6-4-2/h30-53H,3-29,54-57H2,1-2H3.
What are the key properties of [4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate?
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate has a molecular weight of 1073.51 g/mol, XLogP of 20.25, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate is sourced from PubChem (CID 122380528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).