5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate

C13H11O6- — CID 54713306

IUPAC5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate
SMILESCOc1c(/C=C/C(=O)O)c([O-])c(OC)c2occc12
InChIInChI=1S/C13H12O6/c1-17-11-7(3-4-9(14)15)10(16)13(18-2)12-8(11)5-6-19-12/h3-6,16H,1-2H3,(H,14,15)/p-1/b4-3+
InChIKeyOZUKJVVCLQNGHV-ONEGZZNKSA-M
MW263.23 g/mol
LogP1.62
Rot. Bonds4

About 5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate

5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate (PubChem CID 54713306) has the molecular formula C13H11O6- and a molecular weight of 263.23 g/mol. Its IUPAC name is 5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate.

Molecular Properties

Compound Name5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate
PubChem CID54713306
Molecular FormulaC13H11O6-
Molecular Weight263.23 g/mol
Exact Mass263.06
IUPAC Name5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate
SMILESCOc1c(/C=C/C(=O)O)c([O-])c(OC)c2occc12
InChIInChI=1S/C13H12O6/c1-17-11-7(3-4-9(14)15)10(16)13(18-2)12-8(11)5-6-19-12/h3-6,16H,1-2H3,(H,14,15)/p-1/b4-3+
InChIKeyOZUKJVVCLQNGHV-ONEGZZNKSA-M
XLogP1.62
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate?
The IUPAC name of 5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate (CID 54713306) is 5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate.
What is the SMILES notation for 5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate?
The canonical SMILES for 5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate is COc1c(/C=C/C(=O)O)c([O-])c(OC)c2occc12.
What is the InChIKey of 5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate?
The InChIKey is OZUKJVVCLQNGHV-ONEGZZNKSA-M. The full InChI is InChI=1S/C13H12O6/c1-17-11-7(3-4-9(14)15)10(16)13(18-2)12-8(11)5-6-19-12/h3-6,16H,1-2H3,(H,14,15)/p-1/b4-3+.
What are the key properties of 5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate?
5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate has a molecular weight of 263.23 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-carboxyethenyl]-4,7-dimethoxy-1-benzofuran-6-olate is sourced from PubChem (CID 54713306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).