3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide

C24H19NO8 — CID 163181360

IUPAC3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)c4cccc([NH+]([O-])O)c4)ccc3C2=O)c(OC)c1
InChIInChI=1S/C24H19NO8/c1-30-17-7-6-14(20(12-17)31-2)11-22-23(26)19-9-8-18(13-21(19)33-22)32-24(27)15-4-3-5-16(10-15)25(28)29/h3-13,25,28H,1-2H3
InChIKeyZFRKXLUOIXQKDC-UHFFFAOYSA-N
MW449.42 g/mol
LogP2.94
Rot. Bonds6

About 3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide

3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide (PubChem CID 163181360) has the molecular formula C24H19NO8 and a molecular weight of 449.42 g/mol. Its IUPAC name is 3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
PubChem CID163181360
Molecular FormulaC24H19NO8
Molecular Weight449.42 g/mol
Exact Mass449.11
IUPAC Name3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)c4cccc([NH+]([O-])O)c4)ccc3C2=O)c(OC)c1
InChIInChI=1S/C24H19NO8/c1-30-17-7-6-14(20(12-17)31-2)11-22-23(26)19-9-8-18(13-21(19)33-22)32-24(27)15-4-3-5-16(10-15)25(28)29/h3-13,25,28H,1-2H3
InChIKeyZFRKXLUOIXQKDC-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'}

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Related Compounds

3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
CID 163145416
[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3682628
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6535136
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836006
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835929
4-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163163647
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3938574
[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315635
[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274925

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide (CID 163181360) is 3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide is COc1ccc(C=C2Oc3cc(OC(=O)c4cccc([NH+]([O-])O)c4)ccc3C2=O)c(OC)c1.
What is the InChIKey of 3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
The InChIKey is ZFRKXLUOIXQKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO8/c1-30-17-7-6-14(20(12-17)31-2)11-22-23(26)19-9-8-18(13-21(19)33-22)32-24(27)15-4-3-5-16(10-15)25(28)29/h3-13,25,28H,1-2H3.
What are the key properties of 3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-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-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163181360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).