(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'}

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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).