N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide

C21H17NO6 — CID 163173539

IUPACN-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide
SMILESCc1ccc(C=C2Oc3cc(OCc4ccc([NH+]([O-])O)cc4)ccc3C2=O)o1
InChIInChI=1S/C21H17NO6/c1-13-2-7-17(27-13)11-20-21(23)18-9-8-16(10-19(18)28-20)26-12-14-3-5-15(6-4-14)22(24)25/h2-11,22,24H,12H2,1H3
InChIKeyWIPQBCXNYBLQNE-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.19
Rot. Bonds5

About N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide

N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide (PubChem CID 163173539) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide
PubChem CID163173539
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC NameN-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide
SMILESCc1ccc(C=C2Oc3cc(OCc4ccc([NH+]([O-])O)cc4)ccc3C2=O)o1
InChIInChI=1S/C21H17NO6/c1-13-2-7-17(27-13)11-20-21(23)18-9-8-16(10-19(18)28-20)26-12-14-3-5-15(6-4-14)22(24)25/h2-11,22,24H,12H2,1H3
InChIKeyWIPQBCXNYBLQNE-UHFFFAOYSA-N
XLogP3.19
TPSA96.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one
CID 2000116
prop-2-enyl 2-[[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 2023990
2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4839627
[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2001555
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methylphenyl)methoxy]-1-benzofuran-3-one
CID 2021193
[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
CID 940608
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2005906
methyl 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 3978944
methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 945819
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide (CID 163173539) is N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide is Cc1ccc(C=C2Oc3cc(OCc4ccc([NH+]([O-])O)cc4)ccc3C2=O)o1.
What is the InChIKey of N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide?
The InChIKey is WIPQBCXNYBLQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c1-13-2-7-17(27-13)11-20-21(23)18-9-8-16(10-19(18)28-20)26-12-14-3-5-15(6-4-14)22(24)25/h2-11,22,24H,12H2,1H3.
What are the key properties of N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide?
N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide has a molecular weight of 379.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzeneamine oxide is sourced from PubChem (CID 163173539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).