(2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate

C23H27NO6 — CID 29094111

IUPAC(2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
SMILESCC[NH+](CC)Cc1c([O-])ccc2c1O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O
InChIInChI=1S/C23H27NO6/c1-6-24(7-2)13-16-17(25)9-8-15-22(26)21(30-23(15)16)11-14-10-19(28-4)20(29-5)12-18(14)27-3/h8-12,25H,6-7,13H2,1-5H3/b21-11-
InChIKeyVMZUVYWQYGCVKH-NHDPSOOVSA-N
MW413.47 g/mol
LogP1.83
Rot. Bonds8

About (2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate

(2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate (PubChem CID 29094111) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
PubChem CID29094111
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
SMILESCC[NH+](CC)Cc1c([O-])ccc2c1O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O
InChIInChI=1S/C23H27NO6/c1-6-24(7-2)13-16-17(25)9-8-15-22(26)21(30-23(15)16)11-14-10-19(28-4)20(29-5)12-18(14)27-3/h8-12,25H,6-7,13H2,1-5H3/b21-11-
InChIKeyVMZUVYWQYGCVKH-NHDPSOOVSA-N
XLogP1.83
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate?
The IUPAC name of (2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate (CID 29094111) is (2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate is CC[NH+](CC)Cc1c([O-])ccc2c1O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O.
What is the InChIKey of (2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate?
The InChIKey is VMZUVYWQYGCVKH-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H27NO6/c1-6-24(7-2)13-16-17(25)9-8-15-22(26)21(30-23(15)16)11-14-10-19(28-4)20(29-5)12-18(14)27-3/h8-12,25H,6-7,13H2,1-5H3/b21-11-.
What are the key properties of (2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate?
(2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate has a molecular weight of 413.47 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate is sourced from PubChem (CID 29094111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).