2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium

C25H29N2O4+ — CID 7023431

IUPAC2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
SMILESC=CCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1
InChIInChI=1S/C25H28N2O4/c1-5-16-31-20-12-10-18(11-13-20)22-21(23(28)19-8-6-17(2)7-9-19)24(29)25(30)27(22)15-14-26(3)4/h5-13,22,28H,1,14-16H2,2-4H3/p+1/t22-/m0/s1
InChIKeyXRUWNUIAMBVJQH-QFIPXVFZSA-O
MW421.52 g/mol
LogP2.13
Rot. Bonds8

About 2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium

2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 7023431) has the molecular formula C25H29N2O4+ and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID7023431
Molecular FormulaC25H29N2O4+
Molecular Weight421.52 g/mol
Exact Mass421.21
IUPAC Name2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
SMILESC=CCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1
InChIInChI=1S/C25H28N2O4/c1-5-16-31-20-12-10-18(11-13-20)22-21(23(28)19-8-6-17(2)7-9-19)24(29)25(30)27(22)15-14-26(3)4/h5-13,22,28H,1,14-16H2,2-4H3/p+1/t22-/m0/s1
InChIKeyXRUWNUIAMBVJQH-QFIPXVFZSA-O
XLogP2.13
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.13
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 6996050
2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7013227
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 3489221
2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7232759
2-[(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 6995421
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40504360
3-[(2R)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7371727
(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 41007640
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 27304009
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 27304115
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190147
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40914876

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium (CID 7023431) is 2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium is C=CCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1.
What is the InChIKey of 2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is XRUWNUIAMBVJQH-QFIPXVFZSA-O. The full InChI is InChI=1S/C25H28N2O4/c1-5-16-31-20-12-10-18(11-13-20)22-21(23(28)19-8-6-17(2)7-9-19)24(29)25(30)27(22)15-14-26(3)4/h5-13,22,28H,1,14-16H2,2-4H3/p+1/t22-/m0/s1.
What are the key properties of 2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 421.52 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7023431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).