[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate

C29H38F6O4Si — CID 87870256

IUPAC[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)OC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(COC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C29H38F6O4Si/c1-7-40(8-2,9-3)39-27(22-13-11-10-12-14-22,20-38-25(36)26(4,5)6)19-37-18-21-15-23(28(30,31)32)17-24(16-21)29(33,34)35/h10-17H,7-9,18-20H2,1-6H3
InChIKeyWXIYKAPCUQLLBX-UHFFFAOYSA-N
MW592.69 g/mol
LogP8.75
Rot. Bonds12

About [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate

[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate (PubChem CID 87870256) has the molecular formula C29H38F6O4Si and a molecular weight of 592.69 g/mol. Its IUPAC name is [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate
PubChem CID87870256
Molecular FormulaC29H38F6O4Si
Molecular Weight592.69 g/mol
Exact Mass592.24
IUPAC Name[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)OC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(COC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C29H38F6O4Si/c1-7-40(8-2,9-3)39-27(22-13-11-10-12-14-22,20-38-25(36)26(4,5)6)19-37-18-21-15-23(28(30,31)32)17-24(16-21)29(33,34)35/h10-17H,7-9,18-20H2,1-6H3
InChIKeyWXIYKAPCUQLLBX-UHFFFAOYSA-N
XLogP8.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 58.75
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 [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate (CID 87870256) is [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate is CC[Si](CC)(CC)OC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(COC(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate?
The InChIKey is WXIYKAPCUQLLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F6O4Si/c1-7-40(8-2,9-3)39-27(22-13-11-10-12-14-22,20-38-25(36)26(4,5)6)19-37-18-21-15-23(28(30,31)32)17-24(16-21)29(33,34)35/h10-17H,7-9,18-20H2,1-6H3.
What are the key properties of [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate?
[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate has a molecular weight of 592.69 g/mol, XLogP of 8.75, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-2-triethylsilyloxypropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 87870256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).