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

C28H26ClNO7 — CID 108701262

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108701262) has the molecular formula C28H26ClNO7 and a molecular weight of 523.97 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108701262
• Molecular Formula: C28H26ClNO7
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.14
• IUPAC Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C28H26ClNO7/c1-34-19-9-5-16(6-10-19)15-30-25(17-7-11-22(36-3)23(13-17)37-4)24(27(32)28(30)33)26(31)20-14-18(29)8-12-21(20)35-2/h5-14,25,31H,15H2,1-4H3/b26-24+
• InChIKey: ROYPDWKHHUUFCR-SHHOIMCASA-N
• XLogP: 5.00
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.97
LogP ≤ 5	5.00
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-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108701262) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is ROYPDWKHHUUFCR-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26ClNO7/c1-34-19-9-5-16(6-10-19)15-30-25(17-7-11-22(36-3)23(13-17)37-4)24(27(32)28(30)33)26(31)20-14-18(29)8-12-21(20)35-2/h5-14,25,31H,15H2,1-4H3/b26-24+.

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 523.97 g/mol, XLogP of 5.00, 8 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-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108701262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).