[2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium

C19H18NO5+ — CID 7003125

IUPAC[2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1c(O)ccc2c1OC(=Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C19H17NO5/c1-20(2)9-13-14(21)5-4-12-18(22)17(25-19(12)13)8-11-3-6-15-16(7-11)24-10-23-15/h3-8,21H,9-10H2,1-2H3/p+1
InChIKeyIIJIMZPTGXYAEX-UHFFFAOYSA-O
MW340.36 g/mol
LogP1.38
Rot. Bonds3

About [2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium

[2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium (PubChem CID 7003125) has the molecular formula C19H18NO5+ and a molecular weight of 340.36 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium
PubChem CID7003125
Molecular FormulaC19H18NO5+
Molecular Weight340.36 g/mol
Exact Mass340.12
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1c(O)ccc2c1OC(=Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C19H17NO5/c1-20(2)9-13-14(21)5-4-12-18(22)17(25-19(12)13)8-11-3-6-15-16(7-11)24-10-23-15/h3-8,21H,9-10H2,1-2H3/p+1
InChIKeyIIJIMZPTGXYAEX-UHFFFAOYSA-O
XLogP1.38
TPSA69.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
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

(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[(dimethylazaniumyl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29094027
(2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 95399300
diethyl-[[(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]azanium
CID 7243184
[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4887897
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-1-benzofuran-3-one
CID 14547034
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7243182
2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one
CID 162235943
[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4894615
methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4833797
methyl (2R)-2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7002902
(2E)-9-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 176586158
(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 2030564

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium (CID 7003125) is [2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium is C[NH+](C)Cc1c(O)ccc2c1OC(=Cc1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium?
The InChIKey is IIJIMZPTGXYAEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17NO5/c1-20(2)9-13-14(21)5-4-12-18(22)17(25-19(12)13)8-11-3-6-15-16(7-11)24-10-23-15/h3-8,21H,9-10H2,1-2H3/p+1.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium?
[2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium has a molecular weight of 340.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium is sourced from PubChem (CID 7003125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).