(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C33H37NO6 — CID 108681517

About (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108681517) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108681517
• Molecular Formula: C33H37NO6
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.26
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OCC(C)C)cc3)C2c2cccc(O)c2)cc1C(C)(C)C
• InChI: InChI=1S/C33H37NO6/c1-7-39-27-16-11-22(18-26(27)33(4,5)6)30(36)28-29(21-9-8-10-24(35)17-21)34(32(38)31(28)37)23-12-14-25(15-13-23)40-19-20(2)3/h8-18,20,29,35-36H,7,19H2,1-6H3/b30-28-
• InChIKey: RPMHKAAJAYYDRM-HYOGKJQXSA-N
• XLogP: 6.75
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	6.75
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 (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108681517) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OCC(C)C)cc3)C2c2cccc(O)c2)cc1C(C)(C)C.

What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is RPMHKAAJAYYDRM-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H37NO6/c1-7-39-27-16-11-22(18-26(27)33(4,5)6)30(36)28-29(21-9-8-10-24(35)17-21)34(32(38)31(28)37)23-12-14-25(15-13-23)40-19-20(2)3/h8-18,20,29,35-36H,7,19H2,1-6H3/b30-28-.

What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 543.66 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108681517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).