(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C33H37NO5 — CID 108721522

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108721522) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108721522
• Molecular Formula: C33H37NO5
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.27
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2cccc(OC(C)C)c2)cc1
• InChI: InChI=1S/C33H37NO5/c1-20(2)39-26-10-8-9-23(17-26)29-28(30(35)27-18-24(33(4,5)6)14-11-21(27)3)31(36)32(37)34(29)19-22-12-15-25(38-7)16-13-22/h8-18,20,29,35H,19H2,1-7H3/b30-28+
• InChIKey: OEOGTQFUSNPMLE-SJCQXOIGSA-N
• XLogP: 6.71
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	6.71
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-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108721522) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2cccc(OC(C)C)c2)cc1.

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

The InChIKey is OEOGTQFUSNPMLE-SJCQXOIGSA-N. The full InChI is InChI=1S/C33H37NO5/c1-20(2)39-26-10-8-9-23(17-26)29-28(30(35)27-18-24(33(4,5)6)14-11-21(27)3)31(36)32(37)34(29)19-22-12-15-25(38-7)16-13-22/h8-18,20,29,35H,19H2,1-7H3/b30-28+.

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 527.66 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108721522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).