[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate

C59H68O8 — CID 122380529

IUPAC[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
SMILESCCCCC(CC)COc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCCOc4ccc(OC(=O)c5ccc(-c6ccc(OCC(CC)CCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C59H68O8/c1-5-9-14-44(7-3)42-64-54-28-24-48(25-29-54)46-16-20-50(21-17-46)58(60)66-56-36-32-52(33-37-56)62-40-12-11-13-41-63-53-34-38-57(39-35-53)67-59(61)51-22-18-47(19-23-51)49-26-30-55(31-27-49)65-43-45(8-4)15-10-6-2/h16-39,44-45H,5-15,40-43H2,1-4H3
InChIKeyBEDPVIMCOXYXMP-UHFFFAOYSA-N
MW905.18 g/mol
LogP15.28
Rot. Bonds28

About [4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate

[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate (PubChem CID 122380529) has the molecular formula C59H68O8 and a molecular weight of 905.18 g/mol. Its IUPAC name is [4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate.

Molecular Properties

Compound Name[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
PubChem CID122380529
Molecular FormulaC59H68O8
Molecular Weight905.18 g/mol
Exact Mass904.49
IUPAC Name[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
SMILESCCCCC(CC)COc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCCOc4ccc(OC(=O)c5ccc(-c6ccc(OCC(CC)CCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C59H68O8/c1-5-9-14-44(7-3)42-64-54-28-24-48(25-29-54)46-16-20-50(21-17-46)58(60)66-56-36-32-52(33-37-56)62-40-12-11-13-41-63-53-34-38-57(39-35-53)67-59(61)51-22-18-47(19-23-51)49-26-30-55(31-27-49)65-43-45(8-4)15-10-6-2/h16-39,44-45H,5-15,40-43H2,1-4H3
InChIKeyBEDPVIMCOXYXMP-UHFFFAOYSA-N
XLogP15.28
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.18
LogP ≤ 515.28
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-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate with MolForge

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Related Compounds

[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 67893826
[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
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
(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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate?
The IUPAC name of [4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate (CID 122380529) is [4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate.
What is the SMILES notation for [4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate?
The canonical SMILES for [4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate is CCCCC(CC)COc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCCOc4ccc(OC(=O)c5ccc(-c6ccc(OCC(CC)CCCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate?
The InChIKey is BEDPVIMCOXYXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68O8/c1-5-9-14-44(7-3)42-64-54-28-24-48(25-29-54)46-16-20-50(21-17-46)58(60)66-56-36-32-52(33-37-56)62-40-12-11-13-41-63-53-34-38-57(39-35-53)67-59(61)51-22-18-47(19-23-51)49-26-30-55(31-27-49)65-43-45(8-4)15-10-6-2/h16-39,44-45H,5-15,40-43H2,1-4H3.
What are the key properties of [4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate?
[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate has a molecular weight of 905.18 g/mol, XLogP of 15.28, 28 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-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate is sourced from PubChem (CID 122380529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).