(4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C29H27Cl2NO5 — CID 108667217

About (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108667217) has the molecular formula C29H27Cl2NO5 and a molecular weight of 540.44 g/mol. Its IUPAC name is (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108667217
• Molecular Formula: C29H27Cl2NO5
• Molecular Weight: 540.44 g/mol
• Exact Mass: 539.13
• IUPAC Name: (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1C1/C(=C(\O)c2cc(Cl)cc(Cl)c2OC)C(=O)C(=O)N1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H27Cl2NO5/c1-29(2,3)16-10-12-18(13-11-16)32-24(19-8-6-7-9-22(19)36-4)23(26(34)28(32)35)25(33)20-14-17(30)15-21(31)27(20)37-5/h6-15,24,33H,1-5H3/b25-23+
• InChIKey: CRIHFXVQFMTUPE-WJTDDFOZSA-N
• XLogP: 6.93
• 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	540.44
LogP ≤ 5	6.93
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)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108667217) is (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2cc(Cl)cc(Cl)c2OC)C(=O)C(=O)N1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is CRIHFXVQFMTUPE-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H27Cl2NO5/c1-29(2,3)16-10-12-18(13-11-16)32-24(19-8-6-7-9-22(19)36-4)23(26(34)28(32)35)25(33)20-14-17(30)15-21(31)27(20)37-5/h6-15,24,33H,1-5H3/b25-23+.

What are the key properties of (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 540.44 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108667217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).