(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

C28H37N3O4 — CID 108615678

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 108615678) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108615678
• Molecular Formula: C28H37N3O4
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.28
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H37N3O4/c1-28(2,3)19-11-14-22(35-8)21(17-19)25(32)23-24(18-9-12-20(13-10-18)30(6)7)31(16-15-29(4)5)27(34)26(23)33/h9-14,17,24,32H,15-16H2,1-8H3/b25-23+
• InChIKey: DOQBQYWFRIVZEH-WJTDDFOZSA-N
• XLogP: 4.04
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (CID 108615678) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccc(N(C)C)cc1.

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

The InChIKey is DOQBQYWFRIVZEH-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-28(2,3)19-11-14-22(35-8)21(17-19)25(32)23-24(18-9-12-20(13-10-18)30(6)7)31(16-15-29(4)5)27(34)26(23)33/h9-14,17,24,32H,15-16H2,1-8H3/b25-23+.

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 479.62 g/mol, XLogP of 4.04, 7 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]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108615678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).