(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one

C20H21NO4 — CID 7197735

IUPAC(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)cc1
InChIInChI=1S/C20H21NO4/c1-4-24-14-7-5-13(6-8-14)11-18-19(23)15-9-10-17(22)16(12-21(2)3)20(15)25-18/h5-11,22H,4,12H2,1-3H3/b18-11-
InChIKeyQZBBUATYJNDYHF-WQRHYEAKSA-N
MW339.39 g/mol
LogP3.47
Rot. Bonds5

About (2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one

(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one (PubChem CID 7197735) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID7197735
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)cc1
InChIInChI=1S/C20H21NO4/c1-4-24-14-7-5-13(6-8-14)11-18-19(23)15-9-10-17(22)16(12-21(2)3)20(15)25-18/h5-11,22H,4,12H2,1-3H3/b18-11-
InChIKeyQZBBUATYJNDYHF-WQRHYEAKSA-N
XLogP3.47
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 2030562
(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 2030564
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7198005
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7243182
ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275848
(2Z)-2-benzylidene-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-1-benzofuran-3-one
CID 2039033
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332
7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7197789
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243211
diethyl-[[(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]azanium
CID 7243184
2-[[2-[(4-bromophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-(cyanomethyl)amino]acetonitrile
CID 4889056
ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 40917398

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one (CID 7197735) is (2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one is CCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)cc1.
What is the InChIKey of (2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is QZBBUATYJNDYHF-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-24-14-7-5-13(6-8-14)11-18-19(23)15-9-10-17(22)16(12-21(2)3)20(15)25-18/h5-11,22H,4,12H2,1-3H3/b18-11-.
What are the key properties of (2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 339.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 7197735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).