(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C26H24ClNO6S — CID 108687001

IUPAC(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)c(OC)c3)C2c2sccc2C)c1
InChIInChI=1S/C26H24ClNO6S/c1-5-34-16-7-8-18(27)17(13-16)23(29)21-22(25-14(2)10-11-35-25)28(26(31)24(21)30)15-6-9-19(32-3)20(12-15)33-4/h6-13,22,29H,5H2,1-4H3/b23-21-
InChIKeyLLYLRQZNFSQMOJ-LNVKXUELSA-N
MW514.00 g/mol
LogP5.75
Rot. Bonds7

About (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108687001) has the molecular formula C26H24ClNO6S and a molecular weight of 514.00 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108687001
Molecular FormulaC26H24ClNO6S
Molecular Weight514.00 g/mol
Exact Mass513.10
IUPAC Name(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)c(OC)c3)C2c2sccc2C)c1
InChIInChI=1S/C26H24ClNO6S/c1-5-34-16-7-8-18(27)17(13-16)23(29)21-22(25-14(2)10-11-35-25)28(26(31)24(21)30)15-6-9-19(32-3)20(12-15)33-4/h6-13,22,29H,5H2,1-4H3/b23-21-
InChIKeyLLYLRQZNFSQMOJ-LNVKXUELSA-N
XLogP5.75
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 55.75
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-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)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)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687011
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687009
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687035
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687099
(4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687029
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661438
(4Z)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610694
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687080
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687127
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687126
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610523
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610588

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108687001) is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)c(OC)c3)C2c2sccc2C)c1.
What is the InChIKey of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is LLYLRQZNFSQMOJ-LNVKXUELSA-N. The full InChI is InChI=1S/C26H24ClNO6S/c1-5-34-16-7-8-18(27)17(13-16)23(29)21-22(25-14(2)10-11-35-25)28(26(31)24(21)30)15-6-9-19(32-3)20(12-15)33-4/h6-13,22,29H,5H2,1-4H3/b23-21-.
What are the key properties of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 514.00 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108687001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).