2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C21H22N2O6 — CID 4649619

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESC[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)OCCO3)C1c1ccco1
InChIInChI=1S/C21H22N2O6/c1-22(2)7-8-23-18(15-4-3-9-27-15)17(20(25)21(23)26)19(24)13-5-6-14-16(12-13)29-11-10-28-14/h3-6,9,12,18,24H,7-8,10-11H2,1-2H3
InChIKeyPZEPFLSRTGTVFY-UHFFFAOYSA-N
MW398.42 g/mol
LogP-0.58
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4649619) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID4649619
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESC[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)OCCO3)C1c1ccco1
InChIInChI=1S/C21H22N2O6/c1-22(2)7-8-23-18(15-4-3-9-27-15)17(20(25)21(23)26)19(24)13-5-6-14-16(12-13)29-11-10-28-14/h3-6,9,12,18,24H,7-8,10-11H2,1-2H3
InChIKeyPZEPFLSRTGTVFY-UHFFFAOYSA-N
XLogP-0.58
TPSA96.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-2-ylpyrrolidin-3-ylidene]methanolate
CID 4921335
(3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4578660
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 44666471
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3427187
2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4871737
(4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 6133705
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 44664258
[1-[2-(diethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 3567570
[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 5114140
[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
CID 4977697
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1287429
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655903

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4649619) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)OCCO3)C1c1ccco1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is PZEPFLSRTGTVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-22(2)7-8-23-18(15-4-3-9-27-15)17(20(25)21(23)26)19(24)13-5-6-14-16(12-13)29-11-10-28-14/h3-6,9,12,18,24H,7-8,10-11H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 398.42 g/mol, XLogP of -0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4649619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).