(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate

C20H22N2O3 — CID 28991149

IUPAC(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate
SMILESCCCC[NH+](C)Cc1c([O-])ccc2c1O/C(=C\c1ccncc1)C2=O
InChIInChI=1S/C20H22N2O3/c1-3-4-11-22(2)13-16-17(23)6-5-15-19(24)18(25-20(15)16)12-14-7-9-21-10-8-14/h5-10,12,23H,3-4,11,13H2,1-2H3/b18-12-
InChIKeyIAINXXQOEUSHCZ-PDGQHHTCSA-N
MW338.41 g/mol
LogP1.59
Rot. Bonds6

About (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate

(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate (PubChem CID 28991149) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate
PubChem CID28991149
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate
SMILESCCCC[NH+](C)Cc1c([O-])ccc2c1O/C(=C\c1ccncc1)C2=O
InChIInChI=1S/C20H22N2O3/c1-3-4-11-22(2)13-16-17(23)6-5-15-19(24)18(25-20(15)16)12-14-7-9-21-10-8-14/h5-10,12,23H,3-4,11,13H2,1-2H3/b18-12-
InChIKeyIAINXXQOEUSHCZ-PDGQHHTCSA-N
XLogP1.59
TPSA66.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate with MolForge

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Related Compounds

(2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate
CID 44664571
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[(dimethylazaniumyl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29094027
(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 58695997
(2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
CID 29094099
7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 4969797
(2Z)-2-[(4-methylphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 30337942
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 29021345
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 30482350
(2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
CID 29005516
(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate
CID 29021391
(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate
CID 29006037
(2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
CID 29094111

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate?
The IUPAC name of (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate (CID 28991149) is (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate is CCCC[NH+](C)Cc1c([O-])ccc2c1O/C(=C\c1ccncc1)C2=O.
What is the InChIKey of (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate?
The InChIKey is IAINXXQOEUSHCZ-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-4-11-22(2)13-16-17(23)6-5-15-19(24)18(25-20(15)16)12-14-7-9-21-10-8-14/h5-10,12,23H,3-4,11,13H2,1-2H3/b18-12-.
What are the key properties of (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate?
(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate has a molecular weight of 338.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate is sourced from PubChem (CID 28991149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).