(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

C35H41NO4 — CID 108717089

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108717089) has the molecular formula C35H41NO4 and a molecular weight of 539.72 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108717089
• Molecular Formula: C35H41NO4
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.30
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C35H41NO4/c1-9-19-40-27-12-10-11-26(21-27)36-30(23-14-17-24(18-15-23)34(3,4)5)29(32(38)33(36)39)31(37)28-20-25(35(6,7)8)16-13-22(28)2/h10-18,20-21,30,37H,9,19H2,1-8H3/b31-29+
• InChIKey: WDCXTNXANXJGJY-OWWNRXNESA-N
• XLogP: 8.01
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	8.01
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)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108717089) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is WDCXTNXANXJGJY-OWWNRXNESA-N. The full InChI is InChI=1S/C35H41NO4/c1-9-19-40-27-12-10-11-26(21-27)36-30(23-14-17-24(18-15-23)34(3,4)5)29(32(38)33(36)39)31(37)28-20-25(35(6,7)8)16-13-22(28)2/h10-18,20-21,30,37H,9,19H2,1-8H3/b31-29+.

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 539.72 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108717089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).