(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione

C28H23Cl2NO6 — CID 108683025

About (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108683025) has the molecular formula C28H23Cl2NO6 and a molecular weight of 540.40 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108683025
• Molecular Formula: C28H23Cl2NO6
• Molecular Weight: 540.40 g/mol
• Exact Mass: 539.09
• IUPAC Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C28H23Cl2NO6/c1-3-15-4-6-16(7-5-15)24-23(25(32)17-12-19(29)27(35-2)20(30)13-17)26(33)28(34)31(24)18-8-9-21-22(14-18)37-11-10-36-21/h4-9,12-14,24,32H,3,10-11H2,1-2H3/b25-23+
• InChIKey: KELSQPVOLVPHMG-WJTDDFOZSA-N
• XLogP: 5.96
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.40
LogP ≤ 5	5.96
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-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108683025) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

The InChIKey is KELSQPVOLVPHMG-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H23Cl2NO6/c1-3-15-4-6-16(7-5-15)24-23(25(32)17-12-19(29)27(35-2)20(30)13-17)26(33)28(34)31(24)18-8-9-21-22(14-18)37-11-10-36-21/h4-9,12-14,24,32H,3,10-11H2,1-2H3/b25-23+.

What are the key properties of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 540.40 g/mol, XLogP of 5.96, 5 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-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108683025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).