(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

C26H31ClN2O6 — CID 108693567

About (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 108693567) has the molecular formula C26H31ClN2O6 and a molecular weight of 503.00 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 108693567
• Molecular Formula: C26H31ClN2O6
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.19
• IUPAC Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2CCN(C)C)cc1OCC
• InChI: InChI=1S/C26H31ClN2O6/c1-6-34-20-10-8-16(14-21(20)35-7-2)23-22(25(31)26(32)29(23)13-12-28(3)4)24(30)18-15-17(27)9-11-19(18)33-5/h8-11,14-15,23,30H,6-7,12-13H2,1-5H3/b24-22+
• InChIKey: FYVFXCALCKSRNA-ZNTNEXAZSA-N
• XLogP: 4.13
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (CID 108693567) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2CCN(C)C)cc1OCC.

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

The InChIKey is FYVFXCALCKSRNA-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H31ClN2O6/c1-6-34-20-10-8-16(14-21(20)35-7-2)23-22(25(31)26(32)29(23)13-12-28(3)4)24(30)18-15-17(27)9-11-19(18)33-5/h8-11,14-15,23,30H,6-7,12-13H2,1-5H3/b24-22+.

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 503.00 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108693567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).