ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate

C13H12O5 — CID 115072729

IUPACethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1oc2ccc(O)cc2c1C
InChIInChI=1S/C13H12O5/c1-3-17-13(16)11(15)12-7(2)9-6-8(14)4-5-10(9)18-12/h4-6,14H,3H2,1-2H3
InChIKeyXJESNFGEYOBIIF-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.19
Rot. Bonds3

About ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate

ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate (PubChem CID 115072729) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate
PubChem CID115072729
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Nameethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1oc2ccc(O)cc2c1C
InChIInChI=1S/C13H12O5/c1-3-17-13(16)11(15)12-7(2)9-6-8(14)4-5-10(9)18-12/h4-6,14H,3H2,1-2H3
InChIKeyXJESNFGEYOBIIF-UHFFFAOYSA-N
XLogP2.19
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one
CID 86140540
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
1-(3-amino-5-hydroxy-1-benzofuran-2-yl)ethanone
CID 143831160
N-ethoxy-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 18169026
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
ethyl 5-[2-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]furan-2-carboxylate
CID 854591
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978
(3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride
CID 44659997
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
1-(5-ethyl-3-methyl-1-benzofuran-2-yl)ethanone
CID 43155112
ethyl 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]acetate
CID 47257353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate (CID 115072729) is ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1oc2ccc(O)cc2c1C.
What is the InChIKey of ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate?
The InChIKey is XJESNFGEYOBIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-3-17-13(16)11(15)12-7(2)9-6-8(14)4-5-10(9)18-12/h4-6,14H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate?
ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate has a molecular weight of 248.23 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate is sourced from PubChem (CID 115072729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).