3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

C25H31N2O5+ — CID 4757504

IUPAC3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccccc2OC)c(C)c1
InChIInChI=1S/C25H30N2O5/c1-16-15-17(31-4)11-12-18(16)23(28)21-22(19-9-6-7-10-20(19)32-5)27(25(30)24(21)29)14-8-13-26(2)3/h6-7,9-12,15,21-22H,8,13-14H2,1-5H3/p+1
InChIKeyMSNTXOHXWJPEOY-UHFFFAOYSA-O
MW439.53 g/mol
LogP1.50
Rot. Bonds9

About 3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 4757504) has the molecular formula C25H31N2O5+ and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID4757504
Molecular FormulaC25H31N2O5+
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC Name3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccccc2OC)c(C)c1
InChIInChI=1S/C25H30N2O5/c1-16-15-17(31-4)11-12-18(16)23(28)21-22(19-9-6-7-10-20(19)32-5)27(25(30)24(21)29)14-8-13-26(2)3/h6-7,9-12,15,21-22H,8,13-14H2,1-5H3/p+1
InChIKeyMSNTXOHXWJPEOY-UHFFFAOYSA-O
XLogP1.50
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757666
2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4750186
5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4757694
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)pyrrolidine-2,3-dione
CID 4757490
dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium
CID 4757946
2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4750889
diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 4757777
3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4751542
3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4756985
[1-[3-(dimethylazaniumyl)propyl]-2-(2-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 3946989
3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4753092
3-[2-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4758176

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 4757504) is 3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is COc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccccc2OC)c(C)c1.
What is the InChIKey of 3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is MSNTXOHXWJPEOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N2O5/c1-16-15-17(31-4)11-12-18(16)23(28)21-22(19-9-6-7-10-20(19)32-5)27(25(30)24(21)29)14-8-13-26(2)3/h6-7,9-12,15,21-22H,8,13-14H2,1-5H3/p+1.
What are the key properties of 3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 439.53 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 4757504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).