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

C25H31N2O5+ — CID 4750889

IUPAC2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)C1c1cc(OC)ccc1OC
InChIInChI=1S/C25H30N2O5/c1-5-26(6-2)14-15-27-22(19-16-18(31-3)12-13-20(19)32-4)21(24(29)25(27)30)23(28)17-10-8-7-9-11-17/h7-13,16,21-22H,5-6,14-15H2,1-4H3/p+1
InChIKeyVXWYIYLTWCRVJW-UHFFFAOYSA-O
MW439.53 g/mol
LogP1.58
Rot. Bonds10

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

2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium (PubChem CID 4750889) has the molecular formula C25H31N2O5+ and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
PubChem CID4750889
Molecular FormulaC25H31N2O5+
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC Name2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)C1c1cc(OC)ccc1OC
InChIInChI=1S/C25H30N2O5/c1-5-26(6-2)14-15-27-22(19-16-18(31-3)12-13-20(19)32-4)21(24(29)25(27)30)23(28)17-10-8-7-9-11-17/h7-13,16,21-22H,5-6,14-15H2,1-4H3/p+1
InChIKeyVXWYIYLTWCRVJW-UHFFFAOYSA-O
XLogP1.58
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.58
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

2-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4750186
2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4758517
diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 4757777
4-benzoyl-5-(2,5-dimethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 91896451
3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757504
5-(2,4-dimethoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4751062
4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757666
(4R)-5-benzoyl-4-(2,5-dimethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7800722
5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758438
diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
CID 7409162
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 4099421
diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
CID 7182558

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium (CID 4750889) is 2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)C1c1cc(OC)ccc1OC.
What is the InChIKey of 2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The InChIKey is VXWYIYLTWCRVJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N2O5/c1-5-26(6-2)14-15-27-22(19-16-18(31-3)12-13-20(19)32-4)21(24(29)25(27)30)23(28)17-10-8-7-9-11-17/h7-13,16,21-22H,5-6,14-15H2,1-4H3/p+1.
What are the key properties of 2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium has a molecular weight of 439.53 g/mol, XLogP of 1.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 4750889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).