(4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione

C26H32N2O6 — CID 98381026

About (4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98381026) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98381026
• Molecular Formula: C26H32N2O6
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.23
• IUPAC Name: (4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1
• InChI: InChI=1S/C26H32N2O6/c1-5-6-15-34-19-10-7-17(8-11-19)24(30)22-23(18-9-12-20(29)21(16-18)33-4)28(14-13-27(2)3)26(32)25(22)31/h7-12,16,23,29-30H,5-6,13-15H2,1-4H3/b24-22+/t23-/m1/s1
• InChIKey: VIDHHXUOEGIZKC-ZHHPLPSFSA-N
• XLogP: 3.56
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (CID 98381026) is (4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1.

What is the InChIKey of (4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is VIDHHXUOEGIZKC-ZHHPLPSFSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-5-6-15-34-19-10-7-17(8-11-19)24(30)22-23(18-9-12-20(29)21(16-18)33-4)28(14-13-27(2)3)26(32)25(22)31/h7-12,16,23,29-30H,5-6,13-15H2,1-4H3/b24-22+/t23-/m1/s1.

What are the key properties of (4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

(4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 468.55 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98381026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).