methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate

C21H22BrNO4 — CID 20531267

IUPACmethyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C21H22BrNO4/c1-13(9-14-3-5-15(6-4-14)21(25)26-2)23-12-18(24)20-11-16-10-17(22)7-8-19(16)27-20/h3-8,10-11,13,18,23-24H,9,12H2,1-2H3
InChIKeyUPHASDJURSYKKQ-UHFFFAOYSA-N
MW432.31 g/mol
LogP4.24
Rot. Bonds7

About methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate

methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate (PubChem CID 20531267) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
PubChem CID20531267
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Namemethyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C21H22BrNO4/c1-13(9-14-3-5-15(6-4-14)21(25)26-2)23-12-18(24)20-11-16-10-17(22)7-8-19(16)27-20/h3-8,10-11,13,18,23-24H,9,12H2,1-2H3
InChIKeyUPHASDJURSYKKQ-UHFFFAOYSA-N
XLogP4.24
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 12816504
methyl 4-[(2R)-2-[[(2R)-2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride
CID 22821087
methyl 4-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]benzoate
CID 44522671
methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate
CID 70471814
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 70545400
methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate
CID 44522721
methyl 4-[2-[[2-hydroxy-2-(4-methyl-1,3-oxazol-5-yl)ethyl]amino]propyl]benzoate
CID 14076230
[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl] acetate
CID 11358037
methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate
CID 15337970
1-(5-bromo-1-benzofuran-2-yl)ethanol
CID 11276522
methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 14076224

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate?
The IUPAC name of methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate (CID 20531267) is methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate?
The canonical SMILES for methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate is COC(=O)c1ccc(CC(C)NCC(O)c2cc3cc(Br)ccc3o2)cc1.
What is the InChIKey of methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate?
The InChIKey is UPHASDJURSYKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO4/c1-13(9-14-3-5-15(6-4-14)21(25)26-2)23-12-18(24)20-11-16-10-17(22)7-8-19(16)27-20/h3-8,10-11,13,18,23-24H,9,12H2,1-2H3.
What are the key properties of methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate?
methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate has a molecular weight of 432.31 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate is sourced from PubChem (CID 20531267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).