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

C26H22ClNO5 — CID 108606074

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606074) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108606074
• Molecular Formula: C26H22ClNO5
• Molecular Weight: 463.92 g/mol
• Exact Mass: 463.12
• IUPAC Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccccc2C)c1
• InChI: InChI=1S/C26H22ClNO5/c1-15-7-4-5-10-19(15)23-22(24(29)20-13-16(27)11-12-21(20)33-3)25(30)26(31)28(23)17-8-6-9-18(14-17)32-2/h4-14,23,29H,1-3H3/b24-22+
• InChIKey: VALVRGDJXOKJOZ-ZNTNEXAZSA-N
• XLogP: 5.29
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.92
LogP ≤ 5	5.29
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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606074) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccccc2C)c1.

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

The InChIKey is VALVRGDJXOKJOZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-15-7-4-5-10-19(15)23-22(24(29)20-13-16(27)11-12-21(20)33-3)25(30)26(31)28(23)17-8-6-9-18(14-17)32-2/h4-14,23,29H,1-3H3/b24-22+.

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 463.92 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).