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

C24H27Cl2N2O4+ — CID 4751542

IUPAC3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C24H26Cl2N2O4/c1-14-12-16(7-9-19(14)32-4)22(29)20-21(15-6-8-17(25)18(26)13-15)28(24(31)23(20)30)11-5-10-27(2)3/h6-9,12-13,20-21H,5,10-11H2,1-4H3/p+1
InChIKeyQWCRMLYIJNHHEG-UHFFFAOYSA-O
MW478.40 g/mol
LogP2.80
Rot. Bonds8

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

3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 4751542) has the molecular formula C24H27Cl2N2O4+ and a molecular weight of 478.40 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID4751542
Molecular FormulaC24H27Cl2N2O4+
Molecular Weight478.40 g/mol
Exact Mass477.13
IUPAC Name3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C24H26Cl2N2O4/c1-14-12-16(7-9-19(14)32-4)22(29)20-21(15-6-8-17(25)18(26)13-15)28(24(31)23(20)30)11-5-10-27(2)3/h6-9,12-13,20-21H,5,10-11H2,1-4H3/p+1
InChIKeyQWCRMLYIJNHHEG-UHFFFAOYSA-O
XLogP2.80
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[2-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4758176
2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4758517
dimethyl-[3-[3-(4-methylbenzoyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
CID 4756387
5-(4-hydroxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4758387
4-(4-methoxy-3-methylbenzoyl)-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758399
3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4756985
3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757504
4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758476
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758406
5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 4047943
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4758574
[2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 4005610

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 4751542) is 3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is COc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(Cl)c(Cl)c2)cc1C.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is QWCRMLYIJNHHEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26Cl2N2O4/c1-14-12-16(7-9-19(14)32-4)22(29)20-21(15-6-8-17(25)18(26)13-15)28(24(31)23(20)30)11-5-10-27(2)3/h6-9,12-13,20-21H,5,10-11H2,1-4H3/p+1.
What are the key properties of 3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 478.40 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 4751542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).