methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate

C26H28BrFO4Si — CID 163395148

IUPACmethyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate
SMILESCOC(=O)c1cc(Br)c(F)cc1OCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H28BrFO4Si/c1-26(2,3)33(19-11-7-5-8-12-19,20-13-9-6-10-14-20)32-16-15-31-24-18-23(28)22(27)17-21(24)25(29)30-4/h5-14,17-18H,15-16H2,1-4H3
InChIKeyKOFDCGLKOMMDBH-UHFFFAOYSA-N
MW531.49 g/mol
LogP5.33
Rot. Bonds8

About methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate

methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate (PubChem CID 163395148) has the molecular formula C26H28BrFO4Si and a molecular weight of 531.49 g/mol. Its IUPAC name is methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate
PubChem CID163395148
Molecular FormulaC26H28BrFO4Si
Molecular Weight531.49 g/mol
Exact Mass530.09
IUPAC Namemethyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate
SMILESCOC(=O)c1cc(Br)c(F)cc1OCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H28BrFO4Si/c1-26(2,3)33(19-11-7-5-8-12-19,20-13-9-6-10-14-20)32-16-15-31-24-18-23(28)22(27)17-21(24)25(29)30-4/h5-14,17-18H,15-16H2,1-4H3
InChIKeyKOFDCGLKOMMDBH-UHFFFAOYSA-N
XLogP5.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate
CID 135304311
methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
CID 135304474
methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate
CID 90423205
methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
CID 162364581
methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate
CID 178027689
2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethylcarbamic acid
CID 174053128
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507
methyl 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynoate
CID 10926656
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
2-[tert-butyl(diphenyl)silyl]oxy-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]ethanamine
CID 11146292
methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-2-enoate
CID 10319406

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate?
The IUPAC name of methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate (CID 163395148) is methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate.
What is the SMILES notation for methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate?
The canonical SMILES for methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate is COC(=O)c1cc(Br)c(F)cc1OCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate?
The InChIKey is KOFDCGLKOMMDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFO4Si/c1-26(2,3)33(19-11-7-5-8-12-19,20-13-9-6-10-14-20)32-16-15-31-24-18-23(28)22(27)17-21(24)25(29)30-4/h5-14,17-18H,15-16H2,1-4H3.
What are the key properties of methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate?
methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate has a molecular weight of 531.49 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate is sourced from PubChem (CID 163395148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).