ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate

C42H50O9Si — CID 3070156

IUPACethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate
SMILESCCOC(=O)CCC(O[Si](OC(CCC(=O)OCC)c1ccccc1)(OC(CCC(=O)OCC)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H50O9Si/c1-4-46-40(43)30-27-37(33-19-11-7-12-20-33)49-52(36-25-17-10-18-26-36,50-38(28-31-41(44)47-5-2)34-21-13-8-14-22-34)51-39(29-32-42(45)48-6-3)35-23-15-9-16-24-35/h7-26,37-39H,4-6,27-32H2,1-3H3
InChIKeyKMVHBXIHXAWJPY-UHFFFAOYSA-N
MW726.94 g/mol
LogP8.14
Rot. Bonds22

About ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate

ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate (PubChem CID 3070156) has the molecular formula C42H50O9Si and a molecular weight of 726.94 g/mol. Its IUPAC name is ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate
PubChem CID3070156
Molecular FormulaC42H50O9Si
Molecular Weight726.94 g/mol
Exact Mass726.32
IUPAC Nameethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate
SMILESCCOC(=O)CCC(O[Si](OC(CCC(=O)OCC)c1ccccc1)(OC(CCC(=O)OCC)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H50O9Si/c1-4-46-40(43)30-27-37(33-19-11-7-12-20-33)49-52(36-25-17-10-18-26-36,50-38(28-31-41(44)47-5-2)34-21-13-8-14-22-34)51-39(29-32-42(45)48-6-3)35-23-15-9-16-24-35/h7-26,37-39H,4-6,27-32H2,1-3H3
InChIKeyKMVHBXIHXAWJPY-UHFFFAOYSA-N
XLogP8.14
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.94
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate?
The IUPAC name of ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate (CID 3070156) is ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate?
The canonical SMILES for ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate is CCOC(=O)CCC(O[Si](OC(CCC(=O)OCC)c1ccccc1)(OC(CCC(=O)OCC)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate?
The InChIKey is KMVHBXIHXAWJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50O9Si/c1-4-46-40(43)30-27-37(33-19-11-7-12-20-33)49-52(36-25-17-10-18-26-36,50-38(28-31-41(44)47-5-2)34-21-13-8-14-22-34)51-39(29-32-42(45)48-6-3)35-23-15-9-16-24-35/h7-26,37-39H,4-6,27-32H2,1-3H3.
What are the key properties of ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate?
ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate has a molecular weight of 726.94 g/mol, XLogP of 8.14, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(4-ethoxy-4-oxo-1-phenylbutoxy)-phenylsilyl]oxy-4-phenylbutanoate is sourced from PubChem (CID 3070156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).