ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate

C12H10Br2O4 — CID 10948842

IUPACethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(Br)cc(Br)c(O)c2c1C
InChIInChI=1S/C12H10Br2O4/c1-3-17-12(16)10-5(2)8-9(15)6(13)4-7(14)11(8)18-10/h4,15H,3H2,1-2H3
InChIKeyYYDSUPBKQJRAJA-UHFFFAOYSA-N
MW378.02 g/mol
LogP4.15
Rot. Bonds2

About ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate

ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 10948842) has the molecular formula C12H10Br2O4 and a molecular weight of 378.02 g/mol. Its IUPAC name is ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID10948842
Molecular FormulaC12H10Br2O4
Molecular Weight378.02 g/mol
Exact Mass375.89
IUPAC Nameethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(Br)cc(Br)c(O)c2c1C
InChIInChI=1S/C12H10Br2O4/c1-3-17-12(16)10-5(2)8-9(15)6(13)4-7(14)11(8)18-10/h4,15H,3H2,1-2H3
InChIKeyYYDSUPBKQJRAJA-UHFFFAOYSA-N
XLogP4.15
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.02
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-bromo-4-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 141488527
ethyl 6-ethoxy-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 19861186
ethyl 5-fluoro-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 54073356
fluoro 5,7-dibromo-4-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 145119334
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 148546105
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 1405662
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate
CID 86058915
ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate
CID 676949
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate (CID 10948842) is ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2c(Br)cc(Br)c(O)c2c1C.
What is the InChIKey of ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is YYDSUPBKQJRAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2O4/c1-3-17-12(16)10-5(2)8-9(15)6(13)4-7(14)11(8)18-10/h4,15H,3H2,1-2H3.
What are the key properties of ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 378.02 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dibromo-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 10948842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).