methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate

C17H26ClF3O4Si2 — CID 11697951

IUPACmethyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate
SMILESCOC(=O)C(O[Si](C)(C)C)(C(O[Si](C)(C)C)c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H26ClF3O4Si2/c1-23-15(22)16(17(19,20)21,25-27(5,6)7)14(24-26(2,3)4)12-9-8-10-13(18)11-12/h8-11,14H,1-7H3
InChIKeyMADZCOKSKPETHC-UHFFFAOYSA-N
MW443.01 g/mol
LogP5.56
Rot. Bonds7

About methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate

methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate (PubChem CID 11697951) has the molecular formula C17H26ClF3O4Si2 and a molecular weight of 443.01 g/mol. Its IUPAC name is methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate
PubChem CID11697951
Molecular FormulaC17H26ClF3O4Si2
Molecular Weight443.01 g/mol
Exact Mass442.10
IUPAC Namemethyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate
SMILESCOC(=O)C(O[Si](C)(C)C)(C(O[Si](C)(C)C)c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H26ClF3O4Si2/c1-23-15(22)16(17(19,20)21,25-27(5,6)7)14(24-26(2,3)4)12-9-8-10-13(18)11-12/h8-11,14H,1-7H3
InChIKeyMADZCOKSKPETHC-UHFFFAOYSA-N
XLogP5.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.01
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate?
The IUPAC name of methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate (CID 11697951) is methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate.
What is the SMILES notation for methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate?
The canonical SMILES for methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate is COC(=O)C(O[Si](C)(C)C)(C(O[Si](C)(C)C)c1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate?
The InChIKey is MADZCOKSKPETHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClF3O4Si2/c1-23-15(22)16(17(19,20)21,25-27(5,6)7)14(24-26(2,3)4)12-9-8-10-13(18)11-12/h8-11,14H,1-7H3.
What are the key properties of methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate?
methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate has a molecular weight of 443.01 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chlorophenyl)-trimethylsilyloxymethyl]-3,3,3-trifluoro-2-trimethylsilyloxypropanoate is sourced from PubChem (CID 11697951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).