tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate

C20H18Br2O3 — CID 11754263

IUPACtert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1oc2ccc(CBr)cc2c1Br
InChIInChI=1S/C20H18Br2O3/c1-20(2,3)25-19(23)14-7-5-4-6-13(14)18-17(22)15-10-12(11-21)8-9-16(15)24-18/h4-10H,11H2,1-3H3
InChIKeyVHYYYCWZCRJQFC-UHFFFAOYSA-N
MW466.17 g/mol
LogP6.71
Rot. Bonds3

About tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate

tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate (PubChem CID 11754263) has the molecular formula C20H18Br2O3 and a molecular weight of 466.17 g/mol. Its IUPAC name is tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate
PubChem CID11754263
Molecular FormulaC20H18Br2O3
Molecular Weight466.17 g/mol
Exact Mass463.96
IUPAC Nametert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1oc2ccc(CBr)cc2c1Br
InChIInChI=1S/C20H18Br2O3/c1-20(2,3)25-19(23)14-7-5-4-6-13(14)18-17(22)15-10-12(11-21)8-9-16(15)24-18/h4-10H,11H2,1-3H3
InChIKeyVHYYYCWZCRJQFC-UHFFFAOYSA-N
XLogP6.71
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.17
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate
CID 19022771
tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate
CID 19789865
methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate
CID 57187661
tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
CID 22102062
[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate
CID 174369218
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
tert-butyl 2-(4-bromo-2-methylphenyl)benzoate
CID 67943866
2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 19026323
benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate
CID 19026324
tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
CID 66813812
ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 18950967
ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 10027619

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate?
The IUPAC name of tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate (CID 11754263) is tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate.
What is the SMILES notation for tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate?
The canonical SMILES for tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate is CC(C)(C)OC(=O)c1ccccc1-c1oc2ccc(CBr)cc2c1Br.
What is the InChIKey of tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate?
The InChIKey is VHYYYCWZCRJQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2O3/c1-20(2,3)25-19(23)14-7-5-4-6-13(14)18-17(22)15-10-12(11-21)8-9-16(15)24-18/h4-10H,11H2,1-3H3.
What are the key properties of tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate?
tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate has a molecular weight of 466.17 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate is sourced from PubChem (CID 11754263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).