(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione

C25H18Cl3NO4 — CID 108678921

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)c(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl3NO4/c1-13-3-9-17(12-19(13)28)29-22(14-4-6-15(26)7-5-14)21(24(31)25(29)32)23(30)18-11-16(27)8-10-20(18)33-2/h3-12,22,30H,1-2H3/b23-21+
InChIKeyHEANXKGKYVPJSQ-XTQSDGFTSA-N
MW502.78 g/mol
LogP6.59
Rot. Bonds4

About (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione (PubChem CID 108678921) has the molecular formula C25H18Cl3NO4 and a molecular weight of 502.78 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
PubChem CID108678921
Molecular FormulaC25H18Cl3NO4
Molecular Weight502.78 g/mol
Exact Mass501.03
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)c(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl3NO4/c1-13-3-9-17(12-19(13)28)29-22(14-4-6-15(26)7-5-14)21(24(31)25(29)32)23(30)18-11-16(27)8-10-20(18)33-2/h3-12,22,30H,1-2H3/b23-21+
InChIKeyHEANXKGKYVPJSQ-XTQSDGFTSA-N
XLogP6.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 56.59
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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666937
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668928
(4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108678982
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616767
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683168
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639005
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581036
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582023
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582197
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638068
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione
CID 108717728
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108597978

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione (CID 108678921) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)c(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione?
The InChIKey is HEANXKGKYVPJSQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18Cl3NO4/c1-13-3-9-17(12-19(13)28)29-22(14-4-6-15(26)7-5-14)21(24(31)25(29)32)23(30)18-11-16(27)8-10-20(18)33-2/h3-12,22,30H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione has a molecular weight of 502.78 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108678921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).