ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate

C12H11BrO4 — CID 687106

IUPACethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(O)cc12
InChIInChI=1S/C12H11BrO4/c1-3-16-12(15)11-6(2)17-10-5-8(13)9(14)4-7(10)11/h4-5,14H,3H2,1-2H3
InChIKeyBHMIROPXSMFXIR-UHFFFAOYSA-N
MW299.12 g/mol
LogP3.39
Rot. Bonds2

About ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate

ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 687106) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID687106
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Nameethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(O)cc12
InChIInChI=1S/C12H11BrO4/c1-3-16-12(15)11-6(2)17-10-5-8(13)9(14)4-7(10)11/h4-5,14H,3H2,1-2H3
InChIKeyBHMIROPXSMFXIR-UHFFFAOYSA-N
XLogP3.39
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
CID 163379939
ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979397
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2919964
ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
CID 1389833
ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate
CID 126592595
ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979362
propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979399
ethyl 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 678599
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 1405662
ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate
CID 14469048
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate (CID 687106) is ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2cc(Br)c(O)cc12.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is BHMIROPXSMFXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-3-16-12(15)11-6(2)17-10-5-8(13)9(14)4-7(10)11/h4-5,14H,3H2,1-2H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate?
ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 299.12 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 687106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).