(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C25H19Cl3N2O4 — CID 108695351

About (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108695351) has the molecular formula C25H19Cl3N2O4 and a molecular weight of 517.80 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108695351
• Molecular Formula: C25H19Cl3N2O4
• Molecular Weight: 517.80 g/mol
• Exact Mass: 516.04
• IUPAC Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H19Cl3N2O4/c1-13-8-16(24(34-2)19(28)9-13)22(31)20-21(15-5-6-17(26)18(27)10-15)30(25(33)23(20)32)12-14-4-3-7-29-11-14/h3-11,21,31H,12H2,1-2H3/b22-20+
• InChIKey: CDHFBDMLDFAUQB-LSDHQDQOSA-N
• XLogP: 5.98
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.80
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108695351) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is CDHFBDMLDFAUQB-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H19Cl3N2O4/c1-13-8-16(24(34-2)19(28)9-13)22(31)20-21(15-5-6-17(26)18(27)10-15)30(25(33)23(20)32)12-14-4-3-7-29-11-14/h3-11,21,31H,12H2,1-2H3/b22-20+.

What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 517.80 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108695351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).