ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate

C29H33FO5Si — CID 86715222

IUPACethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate
SMILESCCOC(=O)C(O)(CC(=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C29H33FO5Si/c1-5-34-27(32)29(33,22-16-18-23(30)19-17-22)20-24(31)21-35-36(28(2,3)4,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-19,33H,5,20-21H2,1-4H3
InChIKeyALOOXYKXUTXAIB-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.11
Rot. Bonds10

About ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate

ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate (PubChem CID 86715222) has the molecular formula C29H33FO5Si and a molecular weight of 508.66 g/mol. Its IUPAC name is ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate
PubChem CID86715222
Molecular FormulaC29H33FO5Si
Molecular Weight508.66 g/mol
Exact Mass508.21
IUPAC Nameethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate
SMILESCCOC(=O)C(O)(CC(=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C29H33FO5Si/c1-5-34-27(32)29(33,22-16-18-23(30)19-17-22)20-24(31)21-35-36(28(2,3)4,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-19,33H,5,20-21H2,1-4H3
InChIKeyALOOXYKXUTXAIB-UHFFFAOYSA-N
XLogP4.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate?
The IUPAC name of ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate (CID 86715222) is ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate.
What is the SMILES notation for ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate?
The canonical SMILES for ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate is CCOC(=O)C(O)(CC(=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate?
The InChIKey is ALOOXYKXUTXAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO5Si/c1-5-34-27(32)29(33,22-16-18-23(30)19-17-22)20-24(31)21-35-36(28(2,3)4,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-19,33H,5,20-21H2,1-4H3.
What are the key properties of ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate?
ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate has a molecular weight of 508.66 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate is sourced from PubChem (CID 86715222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).