(3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one

C16H12O5 — CID 46848332

IUPAC(3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one
SMILESCOc1cc(O)cc2c1/C(=C\c1ccc(O)cc1)C(=O)O2
InChIInChI=1S/C16H12O5/c1-20-13-7-11(18)8-14-15(13)12(16(19)21-14)6-9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/b12-6+
InChIKeyRVZXSEMJMMVLJJ-WUXMJOGZSA-N
MW284.27 g/mol
LogP2.57
Rot. Bonds2

About (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one

(3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one (PubChem CID 46848332) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one.

Molecular Properties

Compound Name(3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one
PubChem CID46848332
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name(3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one
SMILESCOc1cc(O)cc2c1/C(=C\c1ccc(O)cc1)C(=O)O2
InChIInChI=1S/C16H12O5/c1-20-13-7-11(18)8-14-15(13)12(16(19)21-14)6-9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/b12-6+
InChIKeyRVZXSEMJMMVLJJ-WUXMJOGZSA-N
XLogP2.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one?
The IUPAC name of (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one (CID 46848332) is (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one.
What is the SMILES notation for (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one?
The canonical SMILES for (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one is COc1cc(O)cc2c1/C(=C\c1ccc(O)cc1)C(=O)O2.
What is the InChIKey of (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one?
The InChIKey is RVZXSEMJMMVLJJ-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H12O5/c1-20-13-7-11(18)8-14-15(13)12(16(19)21-14)6-9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/b12-6+.
What are the key properties of (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one?
(3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one has a molecular weight of 284.27 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one is sourced from PubChem (CID 46848332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).