(4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C26H29ClN2O7 — CID 40914286

About (4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 40914286) has the molecular formula C26H29ClN2O7 and a molecular weight of 516.98 g/mol. Its IUPAC name is (4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 40914286
• Molecular Formula: C26H29ClN2O7
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.17
• IUPAC Name: (4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)c1
• InChI: InChI=1S/C26H29ClN2O7/c1-33-17-5-7-20(34-2)18(15-17)23-22(24(30)16-4-6-21(35-3)19(27)14-16)25(31)26(32)29(23)9-8-28-10-12-36-13-11-28/h4-7,14-15,23,30H,8-13H2,1-3H3/b24-22+/t23-/m0/s1
• InChIKey: SAYHCMSPMVOTMC-AYWGPLOBSA-N
• XLogP: 3.12
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 40914286) is (4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)c1.

What is the InChIKey of (4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is SAYHCMSPMVOTMC-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H29ClN2O7/c1-33-17-5-7-20(34-2)18(15-17)23-22(24(30)16-4-6-21(35-3)19(27)14-16)25(31)26(32)29(23)9-8-28-10-12-36-13-11-28/h4-7,14-15,23,30H,8-13H2,1-3H3/b24-22+/t23-/m0/s1.

What are the key properties of (4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

(4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 516.98 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40914286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).