methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate

C14H20BrIO3Si — CID 167727351

IUPACmethyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate
SMILESCOC(=O)c1cc(Br)cc(I)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H20BrIO3Si/c1-14(2,3)20(5,6)19-12-10(13(17)18-4)7-9(15)8-11(12)16/h7-8H,1-6H3
InChIKeyCBAFCHHLOKBWFJ-UHFFFAOYSA-N
MW471.21 g/mol
LogP5.22
Rot. Bonds3

About methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate

methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate (PubChem CID 167727351) has the molecular formula C14H20BrIO3Si and a molecular weight of 471.21 g/mol. Its IUPAC name is methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate
PubChem CID167727351
Molecular FormulaC14H20BrIO3Si
Molecular Weight471.21 g/mol
Exact Mass469.94
IUPAC Namemethyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate
SMILESCOC(=O)c1cc(Br)cc(I)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H20BrIO3Si/c1-14(2,3)20(5,6)19-12-10(13(17)18-4)7-9(15)8-11(12)16/h7-8H,1-6H3
InChIKeyCBAFCHHLOKBWFJ-UHFFFAOYSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.21
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-2-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 167729068
methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoate
CID 167730897
methyl 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
methyl 3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzoate
CID 167715726
methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoate
CID 91737509
methyl 4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbenzoate
CID 167729628
methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate
CID 177175663
methyl 5-bromo-2-iodopyridine-3-carboxylate
CID 133062005
methyl 3-amino-5-bromo-2-iodobenzoate
CID 63022282
tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate
CID 174063863
methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-methoxybenzoate
CID 18464864
methyl 3-iodo-2,5-dimethoxybenzoate
CID 134648385

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate?
The IUPAC name of methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate (CID 167727351) is methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate.
What is the SMILES notation for methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate?
The canonical SMILES for methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate is COC(=O)c1cc(Br)cc(I)c1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate?
The InChIKey is CBAFCHHLOKBWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrIO3Si/c1-14(2,3)20(5,6)19-12-10(13(17)18-4)7-9(15)8-11(12)16/h7-8H,1-6H3.
What are the key properties of methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate?
methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate has a molecular weight of 471.21 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate is sourced from PubChem (CID 167727351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).