diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium

C22H24NO5+ — CID 7197777

IUPACdiethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium
SMILESCC[NH+](CC)Cc1c(O)ccc2c1OC(=Cc1ccc(C(=O)OC)cc1)C2=O
InChIInChI=1S/C22H23NO5/c1-4-23(5-2)13-17-18(24)11-10-16-20(25)19(28-21(16)17)12-14-6-8-15(9-7-14)22(26)27-3/h6-12,24H,4-5,13H2,1-3H3/p+1
InChIKeyZWGWLEKZFBFZLT-UHFFFAOYSA-O
MW382.44 g/mol
LogP2.22
Rot. Bonds6

About diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium

diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium (PubChem CID 7197777) has the molecular formula C22H24NO5+ and a molecular weight of 382.44 g/mol. Its IUPAC name is diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium
PubChem CID7197777
Molecular FormulaC22H24NO5+
Molecular Weight382.44 g/mol
Exact Mass382.16
IUPAC Namediethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium
SMILESCC[NH+](CC)Cc1c(O)ccc2c1OC(=Cc1ccc(C(=O)OC)cc1)C2=O
InChIInChI=1S/C22H23NO5/c1-4-23(5-2)13-17-18(24)11-10-16-20(25)19(28-21(16)17)12-14-6-8-15(9-7-14)22(26)27-3/h6-12,24H,4-5,13H2,1-3H3/p+1
InChIKeyZWGWLEKZFBFZLT-UHFFFAOYSA-O
XLogP2.22
TPSA77.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.22
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

diethyl-[[(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]azanium
CID 7243184
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate
CID 99981468
(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 2030564
(2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 2030562
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7243182
(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 7197735
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
CID 163091665
(2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
CID 29094111
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332
[2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium
CID 7003125

Frequently Asked Questions

What is the IUPAC name of diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium?
The IUPAC name of diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium (CID 7197777) is diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium.
What is the SMILES notation for diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium?
The canonical SMILES for diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium is CC[NH+](CC)Cc1c(O)ccc2c1OC(=Cc1ccc(C(=O)OC)cc1)C2=O.
What is the InChIKey of diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium?
The InChIKey is ZWGWLEKZFBFZLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23NO5/c1-4-23(5-2)13-17-18(24)11-10-16-20(25)19(28-21(16)17)12-14-6-8-15(9-7-14)22(26)27-3/h6-12,24H,4-5,13H2,1-3H3/p+1.
What are the key properties of diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium?
diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium has a molecular weight of 382.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium is sourced from PubChem (CID 7197777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).