(4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C30H30ClNO5 — CID 108717287

About (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108717287) has the molecular formula C30H30ClNO5 and a molecular weight of 520.03 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108717287
• Molecular Formula: C30H30ClNO5
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.18
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1ccccc1CN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)ccc2OC)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H30ClNO5/c1-30(2,3)20-12-10-18(11-13-20)26-25(27(33)22-16-21(31)14-15-24(22)37-5)28(34)29(35)32(26)17-19-8-6-7-9-23(19)36-4/h6-16,26,33H,17H2,1-5H3/b27-25+
• InChIKey: AKDRLCFACKFFPM-IMVLJIQESA-N
• XLogP: 6.28
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	6.28
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)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108717287) is (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)ccc2OC)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is AKDRLCFACKFFPM-IMVLJIQESA-N. The full InChI is InChI=1S/C30H30ClNO5/c1-30(2,3)20-12-10-18(11-13-20)26-25(27(33)22-16-21(31)14-15-24(22)37-5)28(34)29(35)32(26)17-19-8-6-7-9-23(19)36-4/h6-16,26,33H,17H2,1-5H3/b27-25+.

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

(4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 520.03 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108717287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).