2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid

C17H12O6 — CID 6478847

IUPAC2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid
SMILESO=C(O)c1ccc2cc(/C=C/c3ccc(O)c(O)c3)oc2c1O
InChIInChI=1S/C17H12O6/c18-13-6-2-9(7-14(13)19)1-4-11-8-10-3-5-12(17(21)22)15(20)16(10)23-11/h1-8,18-20H,(H,21,22)/b4-1+
InChIKeyJSCLTJPKXHXKDN-DAFODLJHSA-N
MW312.28 g/mol
LogP3.42
Rot. Bonds3

About 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid

2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid (PubChem CID 6478847) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid
PubChem CID6478847
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid
SMILESO=C(O)c1ccc2cc(/C=C/c3ccc(O)c(O)c3)oc2c1O
InChIInChI=1S/C17H12O6/c18-13-6-2-9(7-14(13)19)1-4-11-8-10-3-5-12(17(21)22)15(20)16(10)23-11/h1-8,18-20H,(H,21,22)/b4-1+
InChIKeyJSCLTJPKXHXKDN-DAFODLJHSA-N
XLogP3.42
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid (CID 6478847) is 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid is O=C(O)c1ccc2cc(/C=C/c3ccc(O)c(O)c3)oc2c1O.
What is the InChIKey of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid?
The InChIKey is JSCLTJPKXHXKDN-DAFODLJHSA-N. The full InChI is InChI=1S/C17H12O6/c18-13-6-2-9(7-14(13)19)1-4-11-8-10-3-5-12(17(21)22)15(20)16(10)23-11/h1-8,18-20H,(H,21,22)/b4-1+.
What are the key properties of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid?
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid has a molecular weight of 312.28 g/mol, XLogP of 3.42, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 6478847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).