3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide

C24H19NO8 — CID 163145416

IUPAC3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccc([NH+]([O-])O)c1)C2=O
InChIInChI=1S/C24H19NO8/c1-30-18-7-4-8-19(31-2)22(18)24(27)32-16-9-10-17-20(13-16)33-21(23(17)26)12-14-5-3-6-15(11-14)25(28)29/h3-13,25,28H,1-2H3
InChIKeyLJQBHVGJDZOBFM-UHFFFAOYSA-N
MW449.42 g/mol
LogP2.94
Rot. Bonds6

About 3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide

3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide (PubChem CID 163145416) has the molecular formula C24H19NO8 and a molecular weight of 449.42 g/mol. Its IUPAC name is 3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
PubChem CID163145416
Molecular FormulaC24H19NO8
Molecular Weight449.42 g/mol
Exact Mass449.11
IUPAC Name3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccc([NH+]([O-])O)c1)C2=O
InChIInChI=1S/C24H19NO8/c1-30-18-7-4-8-19(31-2)22(18)24(27)32-16-9-10-17-20(13-16)33-21(23(17)26)12-14-5-3-6-15(11-14)25(28)29/h3-13,25,28H,1-2H3
InChIKeyLJQBHVGJDZOBFM-UHFFFAOYSA-N
XLogP2.94
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide 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

[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4729595
[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3940999
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3430286
3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
CID 163125914
3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163181360
N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide
CID 163120653
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3601167
[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 5264811
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836008
[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate
CID 2015493

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide (CID 163145416) is 3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide is COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccc([NH+]([O-])O)c1)C2=O.
What is the InChIKey of 3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide?
The InChIKey is LJQBHVGJDZOBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO8/c1-30-18-7-4-8-19(31-2)22(18)24(27)32-16-9-10-17-20(13-16)33-21(23(17)26)12-14-5-3-6-15(11-14)25(28)29/h3-13,25,28H,1-2H3.
What are the key properties of 3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide?
3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide has a molecular weight of 449.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163145416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).