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

C13H12O4 — CID 117335923

IUPACethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2occ(C)c2c1
InChIInChI=1S/C13H12O4/c1-3-16-13(15)12(14)9-4-5-11-10(6-9)8(2)7-17-11/h4-7H,3H2,1-2H3
InChIKeyHNWYIPZFXTYHIS-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.49
Rot. Bonds3

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

ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate (PubChem CID 117335923) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate
PubChem CID117335923
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Nameethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2occ(C)c2c1
InChIInChI=1S/C13H12O4/c1-3-16-13(15)12(14)9-4-5-11-10(6-9)8(2)7-17-11/h4-7H,3H2,1-2H3
InChIKeyHNWYIPZFXTYHIS-UHFFFAOYSA-N
XLogP2.49
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate
CID 117311787
ethyl 2-oxo-2-phenylacetate
CID 15349
2-(3-methyl-1-benzofuran-5-yl)acetamide
CID 20824542
ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
CID 55054066
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate
CID 117404427
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione
CID 70925392
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate (CID 117335923) is ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc2occ(C)c2c1.
What is the InChIKey of ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate?
The InChIKey is HNWYIPZFXTYHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-3-16-13(15)12(14)9-4-5-11-10(6-9)8(2)7-17-11/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate?
ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate has a molecular weight of 232.23 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate is sourced from PubChem (CID 117335923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).