diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium

C24H29N2O3+ — CID 6973800

IUPACdiethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H28N2O3/c1-3-25(4-2)16-11-17-26-21(18-12-7-5-8-13-18)20(23(28)24(26)29)22(27)19-14-9-6-10-15-19/h5-10,12-15,21,27H,3-4,11,16-17H2,1-2H3/p+1/t21-/m0/s1
InChIKeyHKMXKJBSRLFWSR-NRFANRHFSA-O
MW393.51 g/mol
LogP2.42
Rot. Bonds8

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

diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium (PubChem CID 6973800) has the molecular formula C24H29N2O3+ and a molecular weight of 393.51 g/mol. Its IUPAC name is diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium
PubChem CID6973800
Molecular FormulaC24H29N2O3+
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Namediethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H28N2O3/c1-3-25(4-2)16-11-17-26-21(18-12-7-5-8-13-18)20(23(28)24(26)29)22(27)19-14-9-6-10-15-19/h5-10,12-15,21,27H,3-4,11,16-17H2,1-2H3/p+1/t21-/m0/s1
InChIKeyHKMXKJBSRLFWSR-NRFANRHFSA-O
XLogP2.42
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
CID 7460676
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
CID 6311033
2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 7421477
2-[4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-diethylazanium
CID 5093451
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98331858
diethyl-[3-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl]azanium
CID 6964289
3-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl-dimethylazanium
CID 4751463
4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5441843
(4E)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5308306
6-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5310646
(4E,5R)-5-(4-bromophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98366832
(5R)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 7409274

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium?
The IUPAC name of diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium (CID 6973800) is diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium.
What is the SMILES notation for diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium?
The canonical SMILES for diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium is CC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium?
The InChIKey is HKMXKJBSRLFWSR-NRFANRHFSA-O. The full InChI is InChI=1S/C24H28N2O3/c1-3-25(4-2)16-11-17-26-21(18-12-7-5-8-13-18)20(23(28)24(26)29)22(27)19-14-9-6-10-15-19/h5-10,12-15,21,27H,3-4,11,16-17H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium?
diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium has a molecular weight of 393.51 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium is sourced from PubChem (CID 6973800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).