(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C26H20ClNO6 — CID 108694735

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClNO6/c1-32-19-5-3-2-4-17(19)13-28-23(15-6-9-18(27)10-7-15)22(25(30)26(28)31)24(29)16-8-11-20-21(12-16)34-14-33-20/h2-12,23,29H,13-14H2,1H3/b24-22-
InChIKeyWYKWDJSHXFSDEW-GYHWCHFESA-N
MW477.90 g/mol
LogP4.70
Rot. Bonds5

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108694735) has the molecular formula C26H20ClNO6 and a molecular weight of 477.90 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
PubChem CID108694735
Molecular FormulaC26H20ClNO6
Molecular Weight477.90 g/mol
Exact Mass477.10
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClNO6/c1-32-19-5-3-2-4-17(19)13-28-23(15-6-9-18(27)10-7-15)22(25(30)26(28)31)24(29)16-8-11-20-21(12-16)34-14-33-20/h2-12,23,29H,13-14H2,1H3/b24-22-
InChIKeyWYKWDJSHXFSDEW-GYHWCHFESA-N
XLogP4.70
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 54.70
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 (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]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)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694694
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597963
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597937
(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 1287850
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108641502
(4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694696
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606380
(4E)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023689
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98085442
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592956
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599589
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108717360

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108694735) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
The InChIKey is WYKWDJSHXFSDEW-GYHWCHFESA-N. The full InChI is InChI=1S/C26H20ClNO6/c1-32-19-5-3-2-4-17(19)13-28-23(15-6-9-18(27)10-7-15)22(25(30)26(28)31)24(29)16-8-11-20-21(12-16)34-14-33-20/h2-12,23,29H,13-14H2,1H3/b24-22-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 477.90 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).