(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C34H31NO6 — CID 108711959

About (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108711959) has the molecular formula C34H31NO6 and a molecular weight of 549.62 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108711959
• Molecular Formula: C34H31NO6
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.22
• IUPAC Name: (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2cccc(Oc3ccccc3)c2)cc1C(C)(C)C
• InChI: InChI=1S/C34H31NO6/c1-34(2,3)25-20-22(17-18-28(25)40-4)31(37)29-30(35(33(39)32(29)38)26-15-8-9-16-27(26)36)21-11-10-14-24(19-21)41-23-12-6-5-7-13-23/h5-20,30,36-37H,1-4H3/b31-29+
• InChIKey: CRBQYIDCJOSSEY-OWWNRXNESA-N
• XLogP: 7.12
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 108711959) is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2cccc(Oc3ccccc3)c2)cc1C(C)(C)C.

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

The InChIKey is CRBQYIDCJOSSEY-OWWNRXNESA-N. The full InChI is InChI=1S/C34H31NO6/c1-34(2,3)25-20-22(17-18-28(25)40-4)31(37)29-30(35(33(39)32(29)38)26-15-8-9-16-27(26)36)21-11-10-14-24(19-21)41-23-12-6-5-7-13-23/h5-20,30,36-37H,1-4H3/b31-29+.

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

(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 549.62 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).