(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C28H25Cl2NO4 — CID 108684917

About (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108684917) has the molecular formula C28H25Cl2NO4 and a molecular weight of 510.42 g/mol. Its IUPAC name is (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108684917
• Molecular Formula: C28H25Cl2NO4
• Molecular Weight: 510.42 g/mol
• Exact Mass: 509.12
• IUPAC Name: (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1C1/C(=C(\O)c2cccc(OCC(C)C)c2)C(=O)C(=O)N1c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H25Cl2NO4/c1-16(2)15-35-22-9-6-8-18(11-22)26(32)24-25(23-10-5-4-7-17(23)3)31(28(34)27(24)33)21-13-19(29)12-20(30)14-21/h4-14,16,25,32H,15H2,1-3H3/b26-24+
• InChIKey: RMOOJSIHNLCQCD-SHHOIMCASA-N
• XLogP: 6.96
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	6.96
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)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108684917) is (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2cccc(OCC(C)C)c2)C(=O)C(=O)N1c1cc(Cl)cc(Cl)c1.

What is the InChIKey of (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is RMOOJSIHNLCQCD-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25Cl2NO4/c1-16(2)15-35-22-9-6-8-18(11-22)26(32)24-25(23-10-5-4-7-17(23)3)31(28(34)27(24)33)21-13-19(29)12-20(30)14-21/h4-14,16,25,32H,15H2,1-3H3/b26-24+.

What are the key properties of (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 510.42 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).