1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C26H21Cl2NO4 — CID 3397829

IUPAC1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H21Cl2NO4/c1-2-33-19-10-6-9-18(13-19)24(30)22-23(17-11-12-20(27)21(28)14-17)29(26(32)25(22)31)15-16-7-4-3-5-8-16/h3-14,23,30H,2,15H2,1H3
InChIKeyVBIMURCUFWMDOC-UHFFFAOYSA-N
MW482.36 g/mol
LogP6.01
Rot. Bonds6

About 1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3397829) has the molecular formula C26H21Cl2NO4 and a molecular weight of 482.36 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID3397829
Molecular FormulaC26H21Cl2NO4
Molecular Weight482.36 g/mol
Exact Mass481.08
IUPAC Name1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H21Cl2NO4/c1-2-33-19-10-6-9-18(13-19)24(30)22-23(17-11-12-20(27)21(28)14-17)29(26(32)25(22)31)15-16-7-4-3-5-8-16/h3-14,23,30H,2,15H2,1H3
InChIKeyVBIMURCUFWMDOC-UHFFFAOYSA-N
XLogP6.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-benzyl-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3397770
(4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108644200
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599544
5-(3-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3304772
4-[[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598514
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108617268
(4Z)-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600227
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108642880
(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108719730
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644201
1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5208123
1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3401767

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3397829) is 1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is VBIMURCUFWMDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2NO4/c1-2-33-19-10-6-9-18(13-19)24(30)22-23(17-11-12-20(27)21(28)14-17)29(26(32)25(22)31)15-16-7-4-3-5-8-16/h3-14,23,30H,2,15H2,1H3.
What are the key properties of 1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 482.36 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3397829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).