ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate

C59H66O4Si2 — CID 10843386

IUPACethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate
SMILESCCOC(=O)c1cc(C#CC#Cc2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)c(OCc2ccc(OC)cc2)c(C#CC#Cc2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)c1
InChIInChI=1S/C59H66O4Si2/c1-15-62-59(60)56-40-54(22-18-16-20-49-24-28-51(29-25-49)36-38-64(43(2)3,44(4)5)45(6)7)58(63-42-53-32-34-57(61-14)35-33-53)55(41-56)23-19-17-21-50-26-30-52(31-27-50)37-39-65(46(8)9,47(10)11)48(12)13/h24-35,40-41,43-48H,15,42H2,1-14H3
InChIKeyGGRKWWZCUIGNEW-UHFFFAOYSA-N
MW895.34 g/mol
LogP13.40
Rot. Bonds12

About ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate

ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate (PubChem CID 10843386) has the molecular formula C59H66O4Si2 and a molecular weight of 895.34 g/mol. Its IUPAC name is ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate
PubChem CID10843386
Molecular FormulaC59H66O4Si2
Molecular Weight895.34 g/mol
Exact Mass894.45
IUPAC Nameethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate
SMILESCCOC(=O)c1cc(C#CC#Cc2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)c(OCc2ccc(OC)cc2)c(C#CC#Cc2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)c1
InChIInChI=1S/C59H66O4Si2/c1-15-62-59(60)56-40-54(22-18-16-20-49-24-28-51(29-25-49)36-38-64(43(2)3,44(4)5)45(6)7)58(63-42-53-32-34-57(61-14)35-33-53)55(41-56)23-19-17-21-50-26-30-52(31-27-50)37-39-65(46(8)9,47(10)11)48(12)13/h24-35,40-41,43-48H,15,42H2,1-14H3
InChIKeyGGRKWWZCUIGNEW-UHFFFAOYSA-N
XLogP13.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.34
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate?
The IUPAC name of ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate (CID 10843386) is ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate?
The canonical SMILES for ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate is CCOC(=O)c1cc(C#CC#Cc2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)c(OCc2ccc(OC)cc2)c(C#CC#Cc2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)c1.
What is the InChIKey of ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate?
The InChIKey is GGRKWWZCUIGNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66O4Si2/c1-15-62-59(60)56-40-54(22-18-16-20-49-24-28-51(29-25-49)36-38-64(43(2)3,44(4)5)45(6)7)58(63-42-53-32-34-57(61-14)35-33-53)55(41-56)23-19-17-21-50-26-30-52(31-27-50)37-39-65(46(8)9,47(10)11)48(12)13/h24-35,40-41,43-48H,15,42H2,1-14H3.
What are the key properties of ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate?
ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate has a molecular weight of 895.34 g/mol, XLogP of 13.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate is sourced from PubChem (CID 10843386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).