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

C29H28ClNO7 — CID 108693837

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108693837) has the molecular formula C29H28ClNO7 and a molecular weight of 538.00 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108693837
• Molecular Formula: C29H28ClNO7
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.16
• IUPAC Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(\O)c3cc(Cl)c(OC)cc3OC)C(=O)C(=O)N2Cc2ccc(OC)cc2)c1
• InChI: InChI=1S/C29H28ClNO7/c1-5-38-20-8-6-7-18(13-20)26-25(27(32)21-14-22(30)24(37-4)15-23(21)36-3)28(33)29(34)31(26)16-17-9-11-19(35-2)12-10-17/h6-15,26,32H,5,16H2,1-4H3/b27-25+
• InChIKey: STHJRAVRWNEIRZ-IMVLJIQESA-N
• XLogP: 5.39
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	5.39
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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108693837) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3cc(Cl)c(OC)cc3OC)C(=O)C(=O)N2Cc2ccc(OC)cc2)c1.

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

The InChIKey is STHJRAVRWNEIRZ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28ClNO7/c1-5-38-20-8-6-7-18(13-20)26-25(27(32)21-14-22(30)24(37-4)15-23(21)36-3)28(33)29(34)31(26)16-17-9-11-19(35-2)12-10-17/h6-15,26,32H,5,16H2,1-4H3/b27-25+.

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 538.00 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108693837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).