(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one

C21H23NO4 — CID 7243211

IUPAC(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cccc(OC)c1)C2=O
InChIInChI=1S/C21H23NO4/c1-4-22(5-2)13-17-18(23)10-9-16-20(24)19(26-21(16)17)12-14-7-6-8-15(11-14)25-3/h6-12,23H,4-5,13H2,1-3H3/b19-12-
InChIKeyLSZSRNOXQAFCOF-UNOMPAQXSA-N
MW353.42 g/mol
LogP3.86
Rot. Bonds6

About (2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one

(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 7243211) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID7243211
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cccc(OC)c1)C2=O
InChIInChI=1S/C21H23NO4/c1-4-22(5-2)13-17-18(23)10-9-16-20(24)19(26-21(16)17)12-14-7-6-8-15(11-14)25-3/h6-12,23H,4-5,13H2,1-3H3/b19-12-
InChIKeyLSZSRNOXQAFCOF-UNOMPAQXSA-N
XLogP3.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.86
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

7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7197789
2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile
CID 2036081
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243334
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7243182
7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 4891200
(2Z)-2-benzylidene-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-1-benzofuran-3-one
CID 2039033
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7243262
(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 7197735
(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2029252
7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4891291
(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate
CID 29021391

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one (CID 7243211) is (2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one is CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cccc(OC)c1)C2=O.
What is the InChIKey of (2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is LSZSRNOXQAFCOF-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-22(5-2)13-17-18(23)10-9-16-20(24)19(26-21(16)17)12-14-7-6-8-15(11-14)25-3/h6-12,23H,4-5,13H2,1-3H3/b19-12-.
What are the key properties of (2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one?
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 353.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 7243211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).