(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione

C32H34ClNO4 — CID 108719632

About (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108719632) has the molecular formula C32H34ClNO4 and a molecular weight of 532.08 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108719632
• Molecular Formula: C32H34ClNO4
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.22
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cc(C)ccc2C)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H34ClNO4/c1-18-8-9-20(3)22(14-18)17-34-27(21-10-12-23(13-11-21)32(4,5)6)26(29(36)31(34)37)28(35)24-15-19(2)16-25(33)30(24)38-7/h8-16,27,35H,17H2,1-7H3/b28-26+
• InChIKey: AZNNQPSOZMALAN-BYCLXTJYSA-N
• XLogP: 7.19
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	7.19
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)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione (CID 108719632) is (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione is COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cc(C)ccc2C)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is AZNNQPSOZMALAN-BYCLXTJYSA-N. The full InChI is InChI=1S/C32H34ClNO4/c1-18-8-9-20(3)22(14-18)17-34-27(21-10-12-23(13-11-21)32(4,5)6)26(29(36)31(34)37)28(35)24-15-19(2)16-25(33)30(24)38-7/h8-16,27,35H,17H2,1-7H3/b28-26+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 532.08 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).