6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one

C20H20O4 — CID 85059297

IUPAC6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one
SMILESCc1c(C)c(C)c(C=C2Oc3c(ccc(O)c3O)C2=O)c(C)c1C
InChIInChI=1S/C20H20O4/c1-9-10(2)12(4)15(13(5)11(9)3)8-17-18(22)14-6-7-16(21)19(23)20(14)24-17/h6-8,21,23H,1-5H3
InChIKeyVGRCZKWUUVWMOI-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.26
Rot. Bonds1

About 6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one

6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 85059297) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one
PubChem CID85059297
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one
SMILESCc1c(C)c(C)c(C=C2Oc3c(ccc(O)c3O)C2=O)c(C)c1C
InChIInChI=1S/C20H20O4/c1-9-10(2)12(4)15(13(5)11(9)3)8-17-18(22)14-6-7-16(21)19(23)20(14)24-17/h6-8,21,23H,1-5H3
InChIKeyVGRCZKWUUVWMOI-UHFFFAOYSA-N
XLogP4.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one
CID 91518772
(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
CID 177389939
2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid
CID 91280525
(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 58695997
(2E)-2-(3,3-diphenylprop-2-enylidene)-6,7-dihydroxy-1-benzofuran-3-one
CID 173225613
(2Z)-6,7-dihydroxy-2-[(2-naphthalen-2-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 69004476
(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]-7-hydroxy-1-benzofuran-3-one
CID 155566112
2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
CID 67027890
(2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 10156359
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7243182
6-hydroxy-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 53411431
6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one
CID 30851203

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one (CID 85059297) is 6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one is Cc1c(C)c(C)c(C=C2Oc3c(ccc(O)c3O)C2=O)c(C)c1C.
What is the InChIKey of 6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is VGRCZKWUUVWMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-9-10(2)12(4)15(13(5)11(9)3)8-17-18(22)14-6-7-16(21)19(23)20(14)24-17/h6-8,21,23H,1-5H3.
What are the key properties of 6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one?
6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 324.38 g/mol, XLogP of 4.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 85059297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).