3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide

C20H13NO7 — CID 163125914

IUPAC3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1cccc([NH+]([O-])O)c1)C2=O)c1ccco1
InChIInChI=1S/C20H13NO7/c22-19-15-7-6-14(27-20(23)16-5-2-8-26-16)11-17(15)28-18(19)10-12-3-1-4-13(9-12)21(24)25/h1-11,21,24H
InChIKeyDHASARVNSXQYJI-UHFFFAOYSA-N
MW379.32 g/mol
LogP2.52
Rot. Bonds4

About 3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide

3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide (PubChem CID 163125914) has the molecular formula C20H13NO7 and a molecular weight of 379.32 g/mol. Its IUPAC name is 3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
PubChem CID163125914
Molecular FormulaC20H13NO7
Molecular Weight379.32 g/mol
Exact Mass379.07
IUPAC Name3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1cccc([NH+]([O-])O)c1)C2=O)c1ccco1
InChIInChI=1S/C20H13NO7/c22-19-15-7-6-14(27-20(23)16-5-2-8-26-16)11-17(15)28-18(19)10-12-3-1-4-13(9-12)21(24)25/h1-11,21,24H
InChIKeyDHASARVNSXQYJI-UHFFFAOYSA-N
XLogP2.52
TPSA113.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide
CID 163120653
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
CID 19260801
[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
CID 940608
3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163181360
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[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
[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 19260890
4-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163163647
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide (CID 163125914) is 3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide is O=C(Oc1ccc2c(c1)OC(=Cc1cccc([NH+]([O-])O)c1)C2=O)c1ccco1.
What is the InChIKey of 3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide?
The InChIKey is DHASARVNSXQYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO7/c22-19-15-7-6-14(27-20(23)16-5-2-8-26-16)11-17(15)28-18(19)10-12-3-1-4-13(9-12)21(24)25/h1-11,21,24H.
What are the key properties of 3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide?
3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide has a molecular weight of 379.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163125914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).