(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate

C23H27NO6 — CID 29021391

IUPAC(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate
SMILESCOCC[NH+](CCOC)Cc1c([O-])ccc2c1O/C(=C\c1cccc(OC)c1)C2=O
InChIInChI=1S/C23H27NO6/c1-27-11-9-24(10-12-28-2)15-19-20(25)8-7-18-22(26)21(30-23(18)19)14-16-5-4-6-17(13-16)29-3/h4-8,13-14,25H,9-12,15H2,1-3H3/b21-14-
InChIKeyVISYPUXZHFZRDY-STZFKDTASA-N
MW413.47 g/mol
LogP1.06
Rot. Bonds10

About (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate

(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate (PubChem CID 29021391) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate
PubChem CID29021391
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate
SMILESCOCC[NH+](CCOC)Cc1c([O-])ccc2c1O/C(=C\c1cccc(OC)c1)C2=O
InChIInChI=1S/C23H27NO6/c1-27-11-9-24(10-12-28-2)15-19-20(25)8-7-18-22(26)21(30-23(18)19)14-16-5-4-6-17(13-16)29-3/h4-8,13-14,25H,9-12,15H2,1-3H3/b21-14-
InChIKeyVISYPUXZHFZRDY-STZFKDTASA-N
XLogP1.06
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate
CID 29006037
(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 27351697
(2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
CID 29094111
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243211
7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7197789
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7243262
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243334
2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile
CID 2036081
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[(dimethylazaniumyl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29094027
ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275248
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate?
The IUPAC name of (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate (CID 29021391) is (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate is COCC[NH+](CCOC)Cc1c([O-])ccc2c1O/C(=C\c1cccc(OC)c1)C2=O.
What is the InChIKey of (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate?
The InChIKey is VISYPUXZHFZRDY-STZFKDTASA-N. The full InChI is InChI=1S/C23H27NO6/c1-27-11-9-24(10-12-28-2)15-19-20(25)8-7-18-22(26)21(30-23(18)19)14-16-5-4-6-17(13-16)29-3/h4-8,13-14,25H,9-12,15H2,1-3H3/b21-14-.
What are the key properties of (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate?
(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate has a molecular weight of 413.47 g/mol, XLogP of 1.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 29021391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).