ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate

C12H10O5 — CID 10823563

IUPACethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C=O)c(O)cc2o1
InChIInChI=1S/C12H10O5/c1-2-16-12(15)11-4-7-3-8(6-13)9(14)5-10(7)17-11/h3-6,14H,2H2,1H3
InChIKeyCBRHTIXUPDLQGT-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.13
Rot. Bonds3

About ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate

ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate (PubChem CID 10823563) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate
PubChem CID10823563
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Nameethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C=O)c(O)cc2o1
InChIInChI=1S/C12H10O5/c1-2-16-12(15)11-4-7-3-8(6-13)9(14)5-10(7)17-11/h3-6,14H,2H2,1H3
InChIKeyCBRHTIXUPDLQGT-UHFFFAOYSA-N
XLogP2.13
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate (CID 10823563) is ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(C=O)c(O)cc2o1.
What is the InChIKey of ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate?
The InChIKey is CBRHTIXUPDLQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-2-16-12(15)11-4-7-3-8(6-13)9(14)5-10(7)17-11/h3-6,14H,2H2,1H3.
What are the key properties of ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate?
ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate has a molecular weight of 234.21 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 10823563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).