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

C28H26ClNO6 — CID 108666850

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108666850) has the molecular formula C28H26ClNO6 and a molecular weight of 507.97 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108666850
• Molecular Formula: C28H26ClNO6
• Molecular Weight: 507.97 g/mol
• Exact Mass: 507.14
• IUPAC Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2c2ccc(OC(C)C)cc2)c1
• InChI: InChI=1S/C28H26ClNO6/c1-16(2)36-20-11-9-19(10-12-20)30-25(17-6-5-7-21(14-17)34-3)24(27(32)28(30)33)26(31)22-15-18(29)8-13-23(22)35-4/h5-16,25,31H,1-4H3/b26-24+
• InChIKey: GHCPUHANYZGXAM-SHHOIMCASA-N
• XLogP: 5.77
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.97
LogP ≤ 5	5.77
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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108666850) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2c2ccc(OC(C)C)cc2)c1.

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

The InChIKey is GHCPUHANYZGXAM-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26ClNO6/c1-16(2)36-20-11-9-19(10-12-20)30-25(17-6-5-7-21(14-17)34-3)24(27(32)28(30)33)26(31)22-15-18(29)8-13-23(22)35-4/h5-16,25,31H,1-4H3/b26-24+.

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 507.97 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108666850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).