3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one

C15H10O5 — CID 68977069

IUPAC3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one
SMILESO=C1Oc2ccc(O)cc2C1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H10O5/c16-9-2-4-14-10(7-9)11(15(19)20-14)5-8-1-3-12(17)13(18)6-8/h1-7,16-18H
InChIKeyBOWHITWXJNIGIM-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.26
Rot. Bonds1

About 3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one

3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one (PubChem CID 68977069) has the molecular formula C15H10O5 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one.

Molecular Properties

Compound Name3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one
PubChem CID68977069
Molecular FormulaC15H10O5
Molecular Weight270.24 g/mol
Exact Mass270.05
IUPAC Name3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one
SMILESO=C1Oc2ccc(O)cc2C1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H10O5/c16-9-2-4-14-10(7-9)11(15(19)20-14)5-8-1-3-12(17)13(18)6-8/h1-7,16-18H
InChIKeyBOWHITWXJNIGIM-UHFFFAOYSA-N
XLogP2.26
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one?
The IUPAC name of 3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one (CID 68977069) is 3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one.
What is the SMILES notation for 3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one?
The canonical SMILES for 3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one is O=C1Oc2ccc(O)cc2C1=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one?
The InChIKey is BOWHITWXJNIGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5/c16-9-2-4-14-10(7-9)11(15(19)20-14)5-8-1-3-12(17)13(18)6-8/h1-7,16-18H.
What are the key properties of 3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one?
3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one has a molecular weight of 270.24 g/mol, XLogP of 2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one is sourced from PubChem (CID 68977069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).