(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C27H21ClF3NO5 — CID 108670342

About (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108670342) has the molecular formula C27H21ClF3NO5 and a molecular weight of 531.91 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108670342
• Molecular Formula: C27H21ClF3NO5
• Molecular Weight: 531.91 g/mol
• Exact Mass: 531.11
• IUPAC Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2cccc(C)c2)cc1Cl
• InChI: InChI=1S/C27H21ClF3NO5/c1-14-6-4-7-15(10-14)23-22(24(33)18-12-19(28)21(37-3)13-20(18)36-2)25(34)26(35)32(23)17-9-5-8-16(11-17)27(29,30)31/h4-13,23,33H,1-3H3/b24-22+
• InChIKey: IYGHHZASXALYDL-ZNTNEXAZSA-N
• XLogP: 6.31
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.91
LogP ≤ 5	6.31
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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108670342) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2cccc(C)c2)cc1Cl.

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

The InChIKey is IYGHHZASXALYDL-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21ClF3NO5/c1-14-6-4-7-15(10-14)23-22(24(33)18-12-19(28)21(37-3)13-20(18)36-2)25(34)26(35)32(23)17-9-5-8-16(11-17)27(29,30)31/h4-13,23,33H,1-3H3/b24-22+.

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 531.91 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108670342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).