diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium

C25H31N2O5+ — CID 4757777

IUPACdiethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)C1c1ccc(O)cc1
InChIInChI=1S/C25H30N2O5/c1-5-26(6-2)13-14-27-22(17-7-9-18(28)10-8-17)21(24(30)25(27)31)23(29)20-12-11-19(32-4)15-16(20)3/h7-12,15,21-22,28H,5-6,13-14H2,1-4H3/p+1
InChIKeyFPOOJLFYIVSGKI-UHFFFAOYSA-O
MW439.53 g/mol
LogP1.59
Rot. Bonds9

About diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium

diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium (PubChem CID 4757777) has the molecular formula C25H31N2O5+ and a molecular weight of 439.53 g/mol. Its IUPAC name is diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
PubChem CID4757777
Molecular FormulaC25H31N2O5+
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC Namediethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)C1c1ccc(O)cc1
InChIInChI=1S/C25H30N2O5/c1-5-26(6-2)13-14-27-22(17-7-9-18(28)10-8-17)21(24(30)25(27)31)23(29)20-12-11-19(32-4)15-16(20)3/h7-12,15,21-22,28H,5-6,13-14H2,1-4H3/p+1
InChIKeyFPOOJLFYIVSGKI-UHFFFAOYSA-O
XLogP1.59
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.59
H-Bond Donors ≤ 52
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-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4758517
1-[2-(diethylamino)ethyl]-4-(4-methoxy-2-methylbenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4757790
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)pyrrolidine-2,3-dione
CID 4757490
5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757692
2-[3-benzoyl-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4750889
5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757739
3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757504
1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4115572
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 4099421
diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
CID 7409162
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 6172191
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 4099420

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium?
The IUPAC name of diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium (CID 4757777) is diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium is CC[NH+](CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)C1c1ccc(O)cc1.
What is the InChIKey of diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium?
The InChIKey is FPOOJLFYIVSGKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N2O5/c1-5-26(6-2)13-14-27-22(17-7-9-18(28)10-8-17)21(24(30)25(27)31)23(29)20-12-11-19(32-4)15-16(20)3/h7-12,15,21-22,28H,5-6,13-14H2,1-4H3/p+1.
What are the key properties of diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium?
diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium has a molecular weight of 439.53 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium is sourced from PubChem (CID 4757777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).