(4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione

C25H27Cl2NO7 — CID 108664852

About (4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione

(4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108664852) has the molecular formula C25H27Cl2NO7 and a molecular weight of 524.40 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108664852
• Molecular Formula: C25H27Cl2NO7
• Molecular Weight: 524.40 g/mol
• Exact Mass: 523.12
• IUPAC Name: (4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1cccc(OCCO)c1
• InChI: InChI=1S/C25H27Cl2NO7/c1-4-5-9-28-20(14-7-6-8-15(12-14)35-11-10-29)18(22(31)25(28)32)21(30)16-13-17(26)24(34-3)19(27)23(16)33-2/h6-8,12-13,20,29-30H,4-5,9-11H2,1-3H3/b21-18+
• InChIKey: YCDGIWMNXVKOGA-DYTRJAOYSA-N
• XLogP: 4.60
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	4.60
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione (CID 108664852) is (4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1cccc(OCCO)c1.

What is the InChIKey of (4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is YCDGIWMNXVKOGA-DYTRJAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO7/c1-4-5-9-28-20(14-7-6-8-15(12-14)35-11-10-29)18(22(31)25(28)32)21(30)16-13-17(26)24(34-3)19(27)23(16)33-2/h6-8,12-13,20,29-30H,4-5,9-11H2,1-3H3/b21-18+.

What are the key properties of (4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione?

(4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 524.40 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108664852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).