2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate

C84H104O15 — CID 102411642

IUPAC2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
SMILESCCCCCCOc1ccc(COc2ccc(COc3cc(COc4ccc(C(=O)OCCOCCO)cc4)cc(OCc4ccc(OCc5ccc(OCCCCCC)cc5)c(OCc5ccc(OCCCCCC)cc5)c4)c3)cc2OCc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C84H104O15/c1-5-9-13-17-46-88-73-33-21-65(22-34-73)58-96-80-43-29-69(55-82(80)98-60-67-25-37-75(38-26-67)90-48-19-15-11-7-3)62-94-78-53-71(64-93-77-41-31-72(32-42-77)84(86)92-52-51-87-50-45-85)54-79(57-78)95-63-70-30-44-81(97-59-66-23-35-74(36-24-66)89-47-18-14-10-6-2)83(56-70)99-61-68-27-39-76(40-28-68)91-49-20-16-12-8-4/h21-44,53-57,85H,5-20,45-52,58-64H2,1-4H3
InChIKeyBMLZIZCTDVEBIR-UHFFFAOYSA-N
MW1353.74 g/mol
LogP19.74
Rot. Bonds51

About 2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate

2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate (PubChem CID 102411642) has the molecular formula C84H104O15 and a molecular weight of 1353.74 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
PubChem CID102411642
Molecular FormulaC84H104O15
Molecular Weight1353.74 g/mol
Exact Mass1352.74
IUPAC Name2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
SMILESCCCCCCOc1ccc(COc2ccc(COc3cc(COc4ccc(C(=O)OCCOCCO)cc4)cc(OCc4ccc(OCc5ccc(OCCCCCC)cc5)c(OCc5ccc(OCCCCCC)cc5)c4)c3)cc2OCc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C84H104O15/c1-5-9-13-17-46-88-73-33-21-65(22-34-73)58-96-80-43-29-69(55-82(80)98-60-67-25-37-75(38-26-67)90-48-19-15-11-7-3)62-94-78-53-71(64-93-77-41-31-72(32-42-77)84(86)92-52-51-87-50-45-85)54-79(57-78)95-63-70-30-44-81(97-59-66-23-35-74(36-24-66)89-47-18-14-10-6-2)83(56-70)99-61-68-27-39-76(40-28-68)91-49-20-16-12-8-4/h21-44,53-57,85H,5-20,45-52,58-64H2,1-4H3
InChIKeyBMLZIZCTDVEBIR-UHFFFAOYSA-N
XLogP19.74
TPSA157.29 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.74
LogP ≤ 519.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate with MolForge

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Related Compounds

2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate
CID 102089423
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid
CID 102089422
methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102509272
methane;methyl acetate;methyl 4-[3,5-bis[[4-[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]benzoate;methyl 4-[3,5-bis[[4-[3,4-bis[[4-(4-dodecoxyphenyl)phenyl]methoxy]phenyl]phenyl]methoxy]phenyl]benzoate
CID 158797348
2-[2-[2-[2-[2-[2-[2-[(4-hexadecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 24748856
2-methoxyethyl 4-decoxybenzoate
CID 54021370
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate
CID 100914134
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene
CID 58627192
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate (CID 102411642) is 2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate is CCCCCCOc1ccc(COc2ccc(COc3cc(COc4ccc(C(=O)OCCOCCO)cc4)cc(OCc4ccc(OCc5ccc(OCCCCCC)cc5)c(OCc5ccc(OCCCCCC)cc5)c4)c3)cc2OCc2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate?
The InChIKey is BMLZIZCTDVEBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H104O15/c1-5-9-13-17-46-88-73-33-21-65(22-34-73)58-96-80-43-29-69(55-82(80)98-60-67-25-37-75(38-26-67)90-48-19-15-11-7-3)62-94-78-53-71(64-93-77-41-31-72(32-42-77)84(86)92-52-51-87-50-45-85)54-79(57-78)95-63-70-30-44-81(97-59-66-23-35-74(36-24-66)89-47-18-14-10-6-2)83(56-70)99-61-68-27-39-76(40-28-68)91-49-20-16-12-8-4/h21-44,53-57,85H,5-20,45-52,58-64H2,1-4H3.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate?
2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate has a molecular weight of 1353.74 g/mol, XLogP of 19.74, 51 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate is sourced from PubChem (CID 102411642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).