ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate

C38H52F6O6Si — CID 87788281

IUPACethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate
SMILESCCOC(=O)CC(COc1ccc(C(CC)(CC)c2ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c2)cc1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H52F6O6Si/c1-12-35(13-2,29-16-15-28(26(4)21-29)19-20-36(37(39,40)41,38(42,43)44)49-25-46-9)30-17-18-32(27(5)22-30)48-24-31(23-33(45)47-14-3)50-51(10,11)34(6,7)8/h15-18,21-22,31H,12-14,23-25H2,1-11H3
InChIKeyQSWQPJDVEIWEFK-UHFFFAOYSA-N
MW746.90 g/mol
LogP9.97
Rot. Bonds15

About ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate

ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate (PubChem CID 87788281) has the molecular formula C38H52F6O6Si and a molecular weight of 746.90 g/mol. Its IUPAC name is ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate
PubChem CID87788281
Molecular FormulaC38H52F6O6Si
Molecular Weight746.90 g/mol
Exact Mass746.34
IUPAC Nameethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate
SMILESCCOC(=O)CC(COc1ccc(C(CC)(CC)c2ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c2)cc1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H52F6O6Si/c1-12-35(13-2,29-16-15-28(26(4)21-29)19-20-36(37(39,40)41,38(42,43)44)49-25-46-9)30-17-18-32(27(5)22-30)48-24-31(23-33(45)47-14-3)50-51(10,11)34(6,7)8/h15-18,21-22,31H,12-14,23-25H2,1-11H3
InChIKeyQSWQPJDVEIWEFK-UHFFFAOYSA-N
XLogP9.97
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate?
The IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate (CID 87788281) is ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate.
What is the SMILES notation for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate?
The canonical SMILES for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate is CCOC(=O)CC(COc1ccc(C(CC)(CC)c2ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c2)cc1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate?
The InChIKey is QSWQPJDVEIWEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52F6O6Si/c1-12-35(13-2,29-16-15-28(26(4)21-29)19-20-36(37(39,40)41,38(42,43)44)49-25-46-9)30-17-18-32(27(5)22-30)48-24-31(23-33(45)47-14-3)50-51(10,11)34(6,7)8/h15-18,21-22,31H,12-14,23-25H2,1-11H3.
What are the key properties of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate?
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate has a molecular weight of 746.90 g/mol, XLogP of 9.97, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoate is sourced from PubChem (CID 87788281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).