(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C28H27NO5 — CID 108606209

IUPAC(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCC)c3)C2c2ccccc2C)cc1
InChIInChI=1S/C28H27NO5/c1-4-33-21-15-13-19(14-16-21)26(30)24-25(23-12-7-6-9-18(23)3)29(28(32)27(24)31)20-10-8-11-22(17-20)34-5-2/h6-17,25,30H,4-5H2,1-3H3/b26-24+
InChIKeyXIBVZEAVCTXZLL-SHHOIMCASA-N
MW457.53 g/mol
LogP5.42
Rot. Bonds7

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

(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606209) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108606209
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCC)c3)C2c2ccccc2C)cc1
InChIInChI=1S/C28H27NO5/c1-4-33-21-15-13-19(14-16-21)26(30)24-25(23-12-7-6-9-18(23)3)29(28(32)27(24)31)20-10-8-11-22(17-20)34-5-2/h6-17,25,30H,4-5H2,1-3H3/b26-24+
InChIKeyXIBVZEAVCTXZLL-SHHOIMCASA-N
XLogP5.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.42
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)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-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)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606170
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606644
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606179
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606176
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674431
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597778
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606160
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108650970
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606214
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606232

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606209) is (4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCC)c3)C2c2ccccc2C)cc1.
What is the InChIKey of (4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is XIBVZEAVCTXZLL-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO5/c1-4-33-21-15-13-19(14-16-21)26(30)24-25(23-12-7-6-9-18(23)3)29(28(32)27(24)31)20-10-8-11-22(17-20)34-5-2/h6-17,25,30H,4-5H2,1-3H3/b26-24+.
What are the key properties of (4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).