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

C20H21NO3 — CID 2030562

IUPAC(2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCCc1ccc(/C=C2/Oc3c(ccc(O)c3CN(C)C)C2=O)cc1
InChIInChI=1S/C20H21NO3/c1-4-13-5-7-14(8-6-13)11-18-19(23)15-9-10-17(22)16(12-21(2)3)20(15)24-18/h5-11,22H,4,12H2,1-3H3/b18-11+
InChIKeyZNOZWIMRXMIOGX-WOJGMQOQSA-N
MW323.39 g/mol
LogP3.63
Rot. Bonds4

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

(2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one (PubChem CID 2030562) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID2030562
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCCc1ccc(/C=C2/Oc3c(ccc(O)c3CN(C)C)C2=O)cc1
InChIInChI=1S/C20H21NO3/c1-4-13-5-7-14(8-6-13)11-18-19(23)15-9-10-17(22)16(12-21(2)3)20(15)24-18/h5-11,22H,4,12H2,1-3H3/b18-11+
InChIKeyZNOZWIMRXMIOGX-WOJGMQOQSA-N
XLogP3.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 2030564
(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 7197735
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7243182
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
(2Z)-2-benzylidene-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-1-benzofuran-3-one
CID 2039033
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium
CID 7197777
7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4891291
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7198005
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

Frequently Asked Questions

What is the IUPAC name of (2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of (2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one (CID 2030562) is (2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for (2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one is CCc1ccc(/C=C2/Oc3c(ccc(O)c3CN(C)C)C2=O)cc1.
What is the InChIKey of (2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is ZNOZWIMRXMIOGX-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H21NO3/c1-4-13-5-7-14(8-6-13)11-18-19(23)15-9-10-17(22)16(12-21(2)3)20(15)24-18/h5-11,22H,4,12H2,1-3H3/b18-11+.
What are the key properties of (2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
(2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 323.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 2030562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).