methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate

C15H22Br2O3Si — CID 177175663

IUPACmethyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)c(Br)cc(Br)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H22Br2O3Si/c1-9-10(16)8-11(17)13(12(9)14(18)19-5)20-21(6,7)15(2,3)4/h8H,1-7H3
InChIKeyABMSYPZWWMNOHK-UHFFFAOYSA-N
MW438.23 g/mol
LogP5.69
Rot. Bonds3

About methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate

methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate (PubChem CID 177175663) has the molecular formula C15H22Br2O3Si and a molecular weight of 438.23 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate
PubChem CID177175663
Molecular FormulaC15H22Br2O3Si
Molecular Weight438.23 g/mol
Exact Mass435.97
IUPAC Namemethyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)c(Br)cc(Br)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H22Br2O3Si/c1-9-10(16)8-11(17)13(12(9)14(18)19-5)20-21(6,7)15(2,3)4/h8H,1-7H3
InChIKeyABMSYPZWWMNOHK-UHFFFAOYSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.23
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate?
The IUPAC name of methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate (CID 177175663) is methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate?
The canonical SMILES for methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate is COC(=O)c1c(C)c(Br)cc(Br)c1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate?
The InChIKey is ABMSYPZWWMNOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O3Si/c1-9-10(16)8-11(17)13(12(9)14(18)19-5)20-21(6,7)15(2,3)4/h8H,1-7H3.
What are the key properties of methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate?
methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate has a molecular weight of 438.23 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate is sourced from PubChem (CID 177175663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).