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

C28H25Cl2NO6 — CID 108689264

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689264) has the molecular formula C28H25Cl2NO6 and a molecular weight of 542.42 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108689264
• Molecular Formula: C28H25Cl2NO6
• Molecular Weight: 542.42 g/mol
• Exact Mass: 541.11
• IUPAC Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(Cl)cc(Cl)c3OC)C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C28H25Cl2NO6/c1-4-37-20-9-5-16(6-10-20)15-31-24(17-7-11-19(35-2)12-8-17)23(26(33)28(31)34)25(32)21-13-18(29)14-22(30)27(21)36-3/h5-14,24,32H,4,15H2,1-3H3/b25-23+
• InChIKey: TWFQEIWNECTSFX-WJTDDFOZSA-N
• XLogP: 6.03
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689264) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(Cl)cc(Cl)c3OC)C2c2ccc(OC)cc2)cc1.

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

The InChIKey is TWFQEIWNECTSFX-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25Cl2NO6/c1-4-37-20-9-5-16(6-10-20)15-31-24(17-7-11-19(35-2)12-8-17)23(26(33)28(31)34)25(32)21-13-18(29)14-22(30)27(21)36-3/h5-14,24,32H,4,15H2,1-3H3/b25-23+.

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.42 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).