diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium

C25H31N2O4+ — CID 7409162

IUPACdiethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1
InChIInChI=1S/C25H30N2O4/c1-5-26(6-2)14-15-27-22(18-10-8-7-9-11-18)21(24(29)25(27)30)23(28)20-13-12-19(31-4)16-17(20)3/h7-13,16,22,28H,5-6,14-15H2,1-4H3/p+1/t22-/m0/s1
InChIKeyDSXKAAYYAWRREX-QFIPXVFZSA-O
MW423.53 g/mol
LogP2.35
Rot. Bonds8

About diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium

diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium (PubChem CID 7409162) has the molecular formula C25H31N2O4+ and a molecular weight of 423.53 g/mol. Its IUPAC name is diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
PubChem CID7409162
Molecular FormulaC25H31N2O4+
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Namediethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1
InChIInChI=1S/C25H30N2O4/c1-5-26(6-2)14-15-27-22(18-10-8-7-9-11-18)21(24(29)25(27)30)23(28)20-13-12-19(31-4)16-17(20)3/h7-13,16,22,28H,5-6,14-15H2,1-4H3/p+1/t22-/m0/s1
InChIKeyDSXKAAYYAWRREX-QFIPXVFZSA-O
XLogP2.35
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium
CID 6971937
(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 98373963
4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate
CID 6250698
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147683
diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
CID 7182558
2-[(2R)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7381066
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 4032817
2-[(2S,3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6997397
(5R)-1-ethyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 34115711
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694604
3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757485
diethyl-[2-[(2S)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 7464582

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium?
The IUPAC name of diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium (CID 7409162) is diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium is CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1.
What is the InChIKey of diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium?
The InChIKey is DSXKAAYYAWRREX-QFIPXVFZSA-O. The full InChI is InChI=1S/C25H30N2O4/c1-5-26(6-2)14-15-27-22(18-10-8-7-9-11-18)21(24(29)25(27)30)23(28)20-13-12-19(31-4)16-17(20)3/h7-13,16,22,28H,5-6,14-15H2,1-4H3/p+1/t22-/m0/s1.
What are the key properties of diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium?
diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium has a molecular weight of 423.53 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium is sourced from PubChem (CID 7409162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).