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

C27H24ClNO4 — CID 108597978

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108597978) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108597978
• Molecular Formula: C27H24ClNO4
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.14
• IUPAC Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(C)C)cc2)C1c1ccccc1
• InChI: InChI=1S/C27H24ClNO4/c1-16(2)17-9-12-20(13-10-17)29-24(18-7-5-4-6-8-18)23(26(31)27(29)32)25(30)21-15-19(28)11-14-22(21)33-3/h4-16,24,30H,1-3H3/b25-23+
• InChIKey: QCACGPZVBHQWJM-WJTDDFOZSA-N
• XLogP: 6.10
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108597978) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(C)C)cc2)C1c1ccccc1.

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

The InChIKey is QCACGPZVBHQWJM-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24ClNO4/c1-16(2)17-9-12-20(13-10-17)29-24(18-7-5-4-6-8-18)23(26(31)27(29)32)25(30)21-15-19(28)11-14-22(21)33-3/h4-16,24,30H,1-3H3/b25-23+.

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 461.95 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108597978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).