(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione

C22H23NO5 — CID 6121371

IUPAC(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2ccccc2)c1
InChIInChI=1S/C22H23NO5/c1-3-28-17-11-7-10-16(14-17)20(24)18-19(15-8-5-4-6-9-15)23(12-13-27-2)22(26)21(18)25/h4-11,14,19,24H,3,12-13H2,1-2H3/b20-18+
InChIKeyPTGYSLMEFZBUGA-CZIZESTLSA-N
MW381.43 g/mol
LogP3.15
Rot. Bonds7

About (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione

(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 6121371) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID6121371
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2ccccc2)c1
InChIInChI=1S/C22H23NO5/c1-3-28-17-11-7-10-16(14-17)20(24)18-19(15-8-5-4-6-9-15)23(12-13-27-2)22(26)21(18)25/h4-11,14,19,24H,3,12-13H2,1-2H3/b20-18+
InChIKeyPTGYSLMEFZBUGA-CZIZESTLSA-N
XLogP3.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione 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

(4E,5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7098184
5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631082
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272731
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636449
(4E)-5-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169963
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588727
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636434
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6121453
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625030
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153184
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170091
4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 5153624

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione (CID 6121371) is (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2ccccc2)c1.
What is the InChIKey of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is PTGYSLMEFZBUGA-CZIZESTLSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-28-17-11-7-10-16(14-17)20(24)18-19(15-8-5-4-6-9-15)23(12-13-27-2)22(26)21(18)25/h4-11,14,19,24H,3,12-13H2,1-2H3/b20-18+.
What are the key properties of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 381.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 6121371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).