2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

C25H29N2O7+ — CID 4750186

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCOc1ccc(OC)c(C2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+](C)C)c1
InChIInChI=1S/C25H28N2O7/c1-26(2)9-10-27-22(17-14-16(31-3)6-8-18(17)32-4)21(24(29)25(27)30)23(28)15-5-7-19-20(13-15)34-12-11-33-19/h5-8,13-14,21-22H,9-12H2,1-4H3/p+1
InChIKeyBVZFFQLKQAXAOI-UHFFFAOYSA-O
MW469.51 g/mol
LogP0.57
Rot. Bonds8

About 2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 4750186) has the molecular formula C25H29N2O7+ and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID4750186
Molecular FormulaC25H29N2O7+
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCOc1ccc(OC)c(C2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+](C)C)c1
InChIInChI=1S/C25H28N2O7/c1-26(2)9-10-27-22(17-14-16(31-3)6-8-18(17)32-4)21(24(29)25(27)30)23(28)15-5-7-19-20(13-15)34-12-11-33-19/h5-8,13-14,21-22H,9-12H2,1-4H3/p+1
InChIKeyBVZFFQLKQAXAOI-UHFFFAOYSA-O
XLogP0.57
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4750889
3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757504
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4504982
5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758438
5-(2,4-dimethoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4751062
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 5434650
(4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 6959619
3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4756985
3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4751542
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethoxyanilino)ethanone
CID 110823927
4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757666
(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 60786281

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (CID 4750186) is 2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is COc1ccc(OC)c(C2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+](C)C)c1.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is BVZFFQLKQAXAOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2O7/c1-26(2)9-10-27-22(17-14-16(31-3)6-8-18(17)32-4)21(24(29)25(27)30)23(28)15-5-7-19-20(13-15)34-12-11-33-19/h5-8,13-14,21-22H,9-12H2,1-4H3/p+1.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 469.51 g/mol, XLogP of 0.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 4750186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).