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

C23H20Cl3NO5 — CID 108597229

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

(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108597229) has the molecular formula C23H20Cl3NO5 and a molecular weight of 496.77 g/mol. Its IUPAC name is (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 108597229
• Molecular Formula: C23H20Cl3NO5
• Molecular Weight: 496.77 g/mol
• Exact Mass: 495.04
• IUPAC Name: (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCC2)C1c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C23H20Cl3NO5/c1-32-22-14(9-12(24)10-16(22)26)20(29)18-19(11-6-7-17(28)15(25)8-11)27(23(31)21(18)30)13-4-2-3-5-13/h6-10,13,19,28-29H,2-5H2,1H3/b20-18+
• InChIKey: OAEHJGOHYNYYDC-CZIZESTLSA-N
• XLogP: 5.73
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.77
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
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)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108597229) is (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCC2)C1c1ccc(O)c(Cl)c1.

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

The InChIKey is OAEHJGOHYNYYDC-CZIZESTLSA-N. The full InChI is InChI=1S/C23H20Cl3NO5/c1-32-22-14(9-12(24)10-16(22)26)20(29)18-19(11-6-7-17(28)15(25)8-11)27(23(31)21(18)30)13-4-2-3-5-13/h6-10,13,19,28-29H,2-5H2,1H3/b20-18+.

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

(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 496.77 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108597229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).