ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate

C12H10O4 — CID 117310588

IUPACethyl 2-(1-benzofuran-7-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2ccoc12
InChIInChI=1S/C12H10O4/c1-2-15-12(14)10(13)9-5-3-4-8-6-7-16-11(8)9/h3-7H,2H2,1H3
InChIKeyOYERKZCHAFQZNQ-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.18
Rot. Bonds3

About ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate

ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate (PubChem CID 117310588) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(1-benzofuran-7-yl)-2-oxoacetate
PubChem CID117310588
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Nameethyl 2-(1-benzofuran-7-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2ccoc12
InChIInChI=1S/C12H10O4/c1-2-15-12(14)10(13)9-5-3-4-8-6-7-16-11(8)9/h3-7H,2H2,1H3
InChIKeyOYERKZCHAFQZNQ-UHFFFAOYSA-N
XLogP2.18
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.18
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-(2-methyl-1,3-benzoxazol-7-yl)-2-oxoacetate
CID 117337566
ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate
CID 117337558
1-benzofuran-7-carbothioic S-acid
CID 174222320
ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate
CID 117383260
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl benzo[e][1]benzofuran-4-carboxylate
CID 139258571
methyl 1-benzofuran-7-carboxylate;ozone
CID 161374548
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl 4-oxochromene-8-carboxylate
CID 19972367
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate (CID 117310588) is ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cccc2ccoc12.
What is the InChIKey of ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate?
The InChIKey is OYERKZCHAFQZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-2-15-12(14)10(13)9-5-3-4-8-6-7-16-11(8)9/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate?
ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate has a molecular weight of 218.21 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate is sourced from PubChem (CID 117310588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).