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

C29H27ClFNO5 — CID 108721665

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

(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108721665) has the molecular formula C29H27ClFNO5 and a molecular weight of 523.99 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108721665
• Molecular Formula: C29H27ClFNO5
• Molecular Weight: 523.99 g/mol
• Exact Mass: 523.16
• IUPAC Name: (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2cccc(OC(C)C)c2)cc1Cl
• InChI: InChI=1S/C29H27ClFNO5/c1-17(2)37-22-6-4-5-19(15-22)26-25(27(33)20-9-12-24(36-3)23(30)16-20)28(34)29(35)32(26)14-13-18-7-10-21(31)11-8-18/h4-12,15-17,26,33H,13-14H2,1-3H3/b27-25+
• InChIKey: RNJIFORKPQRUOU-IMVLJIQESA-N
• XLogP: 5.94
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.99
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108721665) is (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2cccc(OC(C)C)c2)cc1Cl.

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

The InChIKey is RNJIFORKPQRUOU-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27ClFNO5/c1-17(2)37-22-6-4-5-19(15-22)26-25(27(33)20-9-12-24(36-3)23(30)16-20)28(34)29(35)32(26)14-13-18-7-10-21(31)11-8-18/h4-12,15-17,26,33H,13-14H2,1-3H3/b27-25+.

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

(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 523.99 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108721665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).