2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium

C27H35N2O6+ — CID 4758517

IUPAC2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H34N2O6/c1-7-28(8-2)13-14-29-24(18-9-12-21(34-5)22(16-18)35-6)23(26(31)27(29)32)25(30)19-10-11-20(33-4)17(3)15-19/h9-12,15-16,23-24H,7-8,13-14H2,1-6H3/p+1
InChIKeyNIFCMSFILFAJER-UHFFFAOYSA-O
MW483.59 g/mol
LogP1.90
Rot. Bonds11

About 2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium

2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium (PubChem CID 4758517) has the molecular formula C27H35N2O6+ and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
PubChem CID4758517
Molecular FormulaC27H35N2O6+
Molecular Weight483.59 g/mol
Exact Mass483.25
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H34N2O6/c1-7-28(8-2)13-14-29-24(18-9-12-21(34-5)22(16-18)35-6)23(26(31)27(29)32)25(30)19-10-11-20(33-4)17(3)15-19/h9-12,15-16,23-24H,7-8,13-14H2,1-6H3/p+1
InChIKeyNIFCMSFILFAJER-UHFFFAOYSA-O
XLogP1.90
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4751542
2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4758494
2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4750889
5-(4-hydroxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4758387
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758406
2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 7082644
diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
CID 7182558
4-(4-methoxy-3-methylbenzoyl)-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758399
4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758476
[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate
CID 4315478
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4758574

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium (CID 4758517) is 2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The InChIKey is NIFCMSFILFAJER-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H34N2O6/c1-7-28(8-2)13-14-29-24(18-9-12-21(34-5)22(16-18)35-6)23(26(31)27(29)32)25(30)19-10-11-20(33-4)17(3)15-19/h9-12,15-16,23-24H,7-8,13-14H2,1-6H3/p+1.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium has a molecular weight of 483.59 g/mol, XLogP of 1.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 4758517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).