(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C26H29Cl2NO7 — CID 108594791

About (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108594791) has the molecular formula C26H29Cl2NO7 and a molecular weight of 538.42 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108594791
• Molecular Formula: C26H29Cl2NO7
• Molecular Weight: 538.42 g/mol
• Exact Mass: 537.13
• IUPAC Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2CCOC(C)C)cc1
• InChI: InChI=1S/C26H29Cl2NO7/c1-6-35-16-9-7-15(8-10-16)21-19(23(31)26(32)29(21)11-12-36-14(2)3)22(30)17-13-18(27)25(34-5)20(28)24(17)33-4/h7-10,13-14,21,30H,6,11-12H2,1-5H3/b22-19+
• InChIKey: AIEJFZCQXFCIAF-ZBJSNUHESA-N
• XLogP: 5.26
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108594791) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2CCOC(C)C)cc1.

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

The InChIKey is AIEJFZCQXFCIAF-ZBJSNUHESA-N. The full InChI is InChI=1S/C26H29Cl2NO7/c1-6-35-16-9-7-15(8-10-16)21-19(23(31)26(32)29(21)11-12-36-14(2)3)22(30)17-13-18(27)25(34-5)20(28)24(17)33-4/h7-10,13-14,21,30H,6,11-12H2,1-5H3/b22-19+.

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

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 538.42 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108594791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).