(4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione

C26H20Cl3NO5 — CID 44867535

IUPAC(4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCO)C(c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C26H20Cl3NO5/c27-19-7-2-1-4-17(19)14-35-18-6-3-5-16(12-18)24(32)22-23(15-8-9-20(28)21(29)13-15)30(10-11-31)26(34)25(22)33/h1-9,12-13,23,31-32H,10-11,14H2/b24-22+
InChIKeyODHHARMGQBUERT-ZNTNEXAZSA-N
MW532.81 g/mol
LogP5.64
Rot. Bonds7

About (4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione

(4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione (PubChem CID 44867535) has the molecular formula C26H20Cl3NO5 and a molecular weight of 532.81 g/mol. Its IUPAC name is (4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
PubChem CID44867535
Molecular FormulaC26H20Cl3NO5
Molecular Weight532.81 g/mol
Exact Mass531.04
IUPAC Name(4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCO)C(c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C26H20Cl3NO5/c27-19-7-2-1-4-17(19)14-35-18-6-3-5-16(12-18)24(32)22-23(15-8-9-20(28)21(29)13-15)30(10-11-31)26(34)25(22)33/h1-9,12-13,23,31-32H,10-11,14H2/b24-22+
InChIKeyODHHARMGQBUERT-ZNTNEXAZSA-N
XLogP5.64
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 55.64
H-Bond Donors ≤ 52
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-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)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

(4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108644200
1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3397829
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644201
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644202
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664906
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6191366
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171428
(4E,5S)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6550019
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602501
(4E)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5308306
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5291719
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641459

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione (CID 44867535) is (4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCO)C(c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1cccc(OCc2ccccc2Cl)c1.
What is the InChIKey of (4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione?
The InChIKey is ODHHARMGQBUERT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H20Cl3NO5/c27-19-7-2-1-4-17(19)14-35-18-6-3-5-16(12-18)24(32)22-23(15-8-9-20(28)21(29)13-15)30(10-11-31)26(34)25(22)33/h1-9,12-13,23,31-32H,10-11,14H2/b24-22+.
What are the key properties of (4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione?
(4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione has a molecular weight of 532.81 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 44867535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).