(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C27H27NO6S — CID 108587610

IUPAC(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)cc3OCC)C2c2cccs2)cc1
InChIInChI=1S/C27H27NO6S/c1-4-32-18-11-9-17(10-12-18)28-24(22-8-7-15-35-22)23(26(30)27(28)31)25(29)20-14-13-19(33-5-2)16-21(20)34-6-3/h7-16,24,29H,4-6H2,1-3H3/b25-23-
InChIKeySOXHZCBIFQDTDH-BZZOAKBMSA-N
MW493.58 g/mol
LogP5.57
Rot. Bonds9

About (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587610) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587610
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)cc3OCC)C2c2cccs2)cc1
InChIInChI=1S/C27H27NO6S/c1-4-32-18-11-9-17(10-12-18)28-24(22-8-7-15-35-22)23(26(30)27(28)31)25(29)20-14-13-19(33-5-2)16-21(20)34-6-3/h7-16,24,29H,4-6H2,1-3H3/b25-23-
InChIKeySOXHZCBIFQDTDH-BZZOAKBMSA-N
XLogP5.57
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-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)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587681
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587582
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588219
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587588
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624203
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621883
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622418
4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671722
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587617
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623006
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622993
4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
CID 108623341

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587610) is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)cc3OCC)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is SOXHZCBIFQDTDH-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-4-32-18-11-9-17(10-12-18)28-24(22-8-7-15-35-22)23(26(30)27(28)31)25(29)20-14-13-19(33-5-2)16-21(20)34-6-3/h7-16,24,29H,4-6H2,1-3H3/b25-23-.
What are the key properties of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 493.58 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).