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

C15H20Br3FO3Si — CID 178129386

IUPACmethyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate
SMILESCOC(=O)c1c(Br)c(F)c(Br)c(O[Si](C)(C)C(C)(C)C)c1CBr
InChIInChI=1S/C15H20Br3FO3Si/c1-15(2,3)23(5,6)22-13-8(7-16)9(14(20)21-4)10(17)12(19)11(13)18/h7H2,1-6H3
InChIKeySAHAOAHMMQQSTN-UHFFFAOYSA-N
MW535.12 g/mol
LogP6.42
Rot. Bonds4

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

methyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate (PubChem CID 178129386) has the molecular formula C15H20Br3FO3Si and a molecular weight of 535.12 g/mol. Its IUPAC name is methyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate
PubChem CID178129386
Molecular FormulaC15H20Br3FO3Si
Molecular Weight535.12 g/mol
Exact Mass531.87
IUPAC Namemethyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate
SMILESCOC(=O)c1c(Br)c(F)c(Br)c(O[Si](C)(C)C(C)(C)C)c1CBr
InChIInChI=1S/C15H20Br3FO3Si/c1-15(2,3)23(5,6)22-13-8(7-16)9(14(20)21-4)10(17)12(19)11(13)18/h7H2,1-6H3
InChIKeySAHAOAHMMQQSTN-UHFFFAOYSA-N
XLogP6.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.12
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate?
The IUPAC name of methyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate (CID 178129386) is methyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate.
What is the SMILES notation for methyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate?
The canonical SMILES for methyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate is COC(=O)c1c(Br)c(F)c(Br)c(O[Si](C)(C)C(C)(C)C)c1CBr.
What is the InChIKey of methyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate?
The InChIKey is SAHAOAHMMQQSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br3FO3Si/c1-15(2,3)23(5,6)22-13-8(7-16)9(14(20)21-4)10(17)12(19)11(13)18/h7H2,1-6H3.
What are the key properties of methyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate?
methyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate has a molecular weight of 535.12 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dibromo-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluorobenzoate is sourced from PubChem (CID 178129386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).