(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

C27H35NO6 — CID 108660823

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108660823) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 108660823
• Molecular Formula: C27H35NO6
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.25
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(CCCOC(C)C)C1c1ccc(C)o1
• InChI: InChI=1S/C27H35NO6/c1-16(2)33-14-8-13-28-23(21-11-9-17(3)34-21)22(25(30)26(28)31)24(29)19-15-18(27(4,5)6)10-12-20(19)32-7/h9-12,15-16,23,29H,8,13-14H2,1-7H3/b24-22+
• InChIKey: WZKVLGIWWIDONG-ZNTNEXAZSA-N
• XLogP: 5.13
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108660823) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(CCCOC(C)C)C1c1ccc(C)o1.

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

The InChIKey is WZKVLGIWWIDONG-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H35NO6/c1-16(2)33-14-8-13-28-23(21-11-9-17(3)34-21)22(25(30)26(28)31)24(29)19-15-18(27(4,5)6)10-12-20(19)32-7/h9-12,15-16,23,29H,8,13-14H2,1-7H3/b24-22+.

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 469.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108660823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).