tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate

C23H28O4Si — CID 22925788

IUPACtert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(OCc2ccc(C#C[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C23H28O4Si/c1-23(2,3)27-22(24)26-21-13-11-20(12-14-21)25-17-19-9-7-18(8-10-19)15-16-28(4,5)6/h7-14H,17H2,1-6H3
InChIKeyGTBSUXFLDWXRHB-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.81
Rot. Bonds4

About tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate

tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate (PubChem CID 22925788) has the molecular formula C23H28O4Si and a molecular weight of 396.56 g/mol. Its IUPAC name is tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate
PubChem CID22925788
Molecular FormulaC23H28O4Si
Molecular Weight396.56 g/mol
Exact Mass396.18
IUPAC Nametert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(OCc2ccc(C#C[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C23H28O4Si/c1-23(2,3)27-22(24)26-21-13-11-20(12-14-21)25-17-19-9-7-18(8-10-19)15-16-28(4,5)6/h7-14H,17H2,1-6H3
InChIKeyGTBSUXFLDWXRHB-UHFFFAOYSA-N
XLogP5.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate with MolForge

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Related Compounds

trimethyl-[2-[4-(phenoxymethyl)phenyl]ethynyl]silane
CID 134093066
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl (4-butylphenyl) carbonate
CID 22625486
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
2-[4-(2-trimethylsilylethynyl)phenyl]acetic acid
CID 19957500
tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane
CID 157090125
[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate
CID 142840063
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
[3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate
CID 102240600
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
CID 70059435
S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate
CID 10659177

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate (CID 22925788) is tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate is CC(C)(C)OC(=O)Oc1ccc(OCc2ccc(C#C[Si](C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate?
The InChIKey is GTBSUXFLDWXRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4Si/c1-23(2,3)27-22(24)26-21-13-11-20(12-14-21)25-17-19-9-7-18(8-10-19)15-16-28(4,5)6/h7-14H,17H2,1-6H3.
What are the key properties of tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate?
tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate has a molecular weight of 396.56 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate is sourced from PubChem (CID 22925788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).