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

C25H31N2O4+ — CID 7182558

IUPACdiethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[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)19-12-13-20(31-4)17(3)16-19/h7-13,16,22,28H,5-6,14-15H2,1-4H3/p+1/b23-21+/t22-/m1/s1
InChIKeyOWDCYRWBYSFAGL-HOGKFDNTSA-O
MW423.53 g/mol
LogP2.35
Rot. Bonds8

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

diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium (PubChem CID 7182558) has the molecular formula C25H31N2O4+ and a molecular weight of 423.53 g/mol. Its IUPAC name is diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
PubChem CID7182558
Molecular FormulaC25H31N2O4+
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Namediethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[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)19-12-13-20(31-4)17(3)16-19/h7-13,16,22,28H,5-6,14-15H2,1-4H3/p+1/b23-21+/t22-/m1/s1
InChIKeyOWDCYRWBYSFAGL-HOGKFDNTSA-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

2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4758494
diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium
CID 7409553
2-[2-(2,3-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4758485
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 7404041
diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
CID 7409162
2-[4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 4757422
(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6250617
2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4758276
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6056892
2-[4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-diethylazanium
CID 5093451
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641591
(4Z)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612779

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium?
The IUPAC name of diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium (CID 7182558) is diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium is CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1.
What is the InChIKey of diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium?
The InChIKey is OWDCYRWBYSFAGL-HOGKFDNTSA-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)19-12-13-20(31-4)17(3)16-19/h7-13,16,22,28H,5-6,14-15H2,1-4H3/p+1/b23-21+/t22-/m1/s1.
What are the key properties of diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium?
diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-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-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium is sourced from PubChem (CID 7182558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).