(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C27H23NO6 — CID 108598305

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccccc2)cc1C
InChIInChI=1S/C27H23NO6/c1-3-32-20-11-9-18(13-16(20)2)25(29)23-24(17-7-5-4-6-8-17)28(27(31)26(23)30)19-10-12-21-22(14-19)34-15-33-21/h4-14,24,29H,3,15H2,1-2H3/b25-23+
InChIKeyGWKXCLCHUPZKBA-WJTDDFOZSA-N
MW457.48 g/mol
LogP4.75
Rot. Bonds5

About (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598305) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108598305
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccccc2)cc1C
InChIInChI=1S/C27H23NO6/c1-3-32-20-11-9-18(13-16(20)2)25(29)23-24(17-7-5-4-6-8-17)28(27(31)26(23)30)19-10-12-21-22(14-19)34-15-33-21/h4-14,24,29H,3,15H2,1-2H3/b25-23+
InChIKeyGWKXCLCHUPZKBA-WJTDDFOZSA-N
XLogP4.75
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-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

(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653350
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674734
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715746
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598267
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703979
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674709
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598303
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108668494
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597699
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108677805
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715739
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108717702

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108598305) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccccc2)cc1C.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is GWKXCLCHUPZKBA-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23NO6/c1-3-32-20-11-9-18(13-16(20)2)25(29)23-24(17-7-5-4-6-8-17)28(27(31)26(23)30)19-10-12-21-22(14-19)34-15-33-21/h4-14,24,29H,3,15H2,1-2H3/b25-23+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 457.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).