5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C32H37NO6 — CID 4635081

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4635081) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 4635081
• Molecular Formula: C32H37NO6
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.26
• IUPAC Name: 5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C32H37NO6/c1-8-38-21-13-11-19(12-14-21)27(34)25-26(33(30(37)29(25)36)18-22-10-9-15-39-22)20-16-23(31(2,3)4)28(35)24(17-20)32(5,6)7/h9-17,26,34-35H,8,18H2,1-7H3
• InChIKey: XKPSOXULXOIFAE-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	6.60
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 5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 4635081) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.

What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is XKPSOXULXOIFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO6/c1-8-38-21-13-11-19(12-14-21)27(34)25-26(33(30(37)29(25)36)18-22-10-9-15-39-22)20-16-23(31(2,3)4)28(35)24(17-20)32(5,6)7/h9-17,26,34-35H,8,18H2,1-7H3.

What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 531.65 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4635081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).