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

C26H21Cl2NO3 — CID 3558318

IUPAC1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H21Cl2NO3/c1-15-8-9-16(2)19(12-15)24(30)22-23(18-10-11-20(27)21(28)13-18)29(26(32)25(22)31)14-17-6-4-3-5-7-17/h3-13,23,30H,14H2,1-2H3
InChIKeyPELBFBNRNJXYDC-UHFFFAOYSA-N
MW466.36 g/mol
LogP6.23
Rot. Bonds4

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

1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3558318) has the molecular formula C26H21Cl2NO3 and a molecular weight of 466.36 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID3558318
Molecular FormulaC26H21Cl2NO3
Molecular Weight466.36 g/mol
Exact Mass465.09
IUPAC Name1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H21Cl2NO3/c1-15-8-9-16(2)19(12-15)24(30)22-23(18-10-11-20(27)21(28)13-18)29(26(32)25(22)31)14-17-6-4-3-5-7-17/h3-13,23,30H,14H2,1-2H3
InChIKeyPELBFBNRNJXYDC-UHFFFAOYSA-N
XLogP6.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.36
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695228
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266748
1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3558316
5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 2935340
1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5089574
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266811
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266814
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108695351
1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 5089580
(4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6123814
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597152
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6178853

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3558318) is 1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1ccc(C)c(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-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is PELBFBNRNJXYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2NO3/c1-15-8-9-16(2)19(12-15)24(30)22-23(18-10-11-20(27)21(28)13-18)29(26(32)25(22)31)14-17-6-4-3-5-7-17/h3-13,23,30H,14H2,1-2H3.
What are the key properties of 1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 466.36 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3558318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).