methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate

C15H21Br2FO3Si — CID 178129470

IUPACmethyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)c(O[Si](C)(C)C(C)(C)C)c(Br)c(F)c1Br
InChIInChI=1S/C15H21Br2FO3Si/c1-8-9(14(19)20-5)10(16)12(18)11(17)13(8)21-22(6,7)15(2,3)4/h1-7H3
InChIKeyAMWFGLNLNHPSCN-UHFFFAOYSA-N
MW456.22 g/mol
LogP5.83
Rot. Bonds3

About methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate

methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate (PubChem CID 178129470) has the molecular formula C15H21Br2FO3Si and a molecular weight of 456.22 g/mol. Its IUPAC name is methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate
PubChem CID178129470
Molecular FormulaC15H21Br2FO3Si
Molecular Weight456.22 g/mol
Exact Mass453.96
IUPAC Namemethyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)c(O[Si](C)(C)C(C)(C)C)c(Br)c(F)c1Br
InChIInChI=1S/C15H21Br2FO3Si/c1-8-9(14(19)20-5)10(16)12(18)11(17)13(8)21-22(6,7)15(2,3)4/h1-7H3
InChIKeyAMWFGLNLNHPSCN-UHFFFAOYSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.22
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate?
The IUPAC name of methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate (CID 178129470) is methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate.
What is the SMILES notation for methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate?
The canonical SMILES for methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate is COC(=O)c1c(C)c(O[Si](C)(C)C(C)(C)C)c(Br)c(F)c1Br.
What is the InChIKey of methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate?
The InChIKey is AMWFGLNLNHPSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2FO3Si/c1-8-9(14(19)20-5)10(16)12(18)11(17)13(8)21-22(6,7)15(2,3)4/h1-7H3.
What are the key properties of methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate?
methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate has a molecular weight of 456.22 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dibromo-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-methylbenzoate is sourced from PubChem (CID 178129470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).