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

C23H20Cl3NO4 — CID 108641731

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

(4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108641731) has the molecular formula C23H20Cl3NO4 and a molecular weight of 480.78 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 108641731
• Molecular Formula: C23H20Cl3NO4
• Molecular Weight: 480.78 g/mol
• Exact Mass: 479.05
• IUPAC Name: (4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2ccc(Cl)cc2)cc1Cl
• InChI: InChI=1S/C23H20Cl3NO4/c1-31-22-16(25)10-13(11-17(22)26)20(28)18-19(12-6-8-14(24)9-7-12)27(23(30)21(18)29)15-4-2-3-5-15/h6-11,15,19,28H,2-5H2,1H3/b20-18+
• InChIKey: PSZISKYSUATYRF-CZIZESTLSA-N
• XLogP: 6.02
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.78
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108641731) is (4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2ccc(Cl)cc2)cc1Cl.

What is the InChIKey of (4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is PSZISKYSUATYRF-CZIZESTLSA-N. The full InChI is InChI=1S/C23H20Cl3NO4/c1-31-22-16(25)10-13(11-17(22)26)20(28)18-19(12-6-8-14(24)9-7-12)27(23(30)21(18)29)15-4-2-3-5-15/h6-11,15,19,28H,2-5H2,1H3/b20-18+.

What are the key properties of (4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 480.78 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108641731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).