(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C25H21Cl2NO4S — CID 108696567

About (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108696567) has the molecular formula C25H21Cl2NO4S and a molecular weight of 502.42 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108696567
• Molecular Formula: C25H21Cl2NO4S
• Molecular Weight: 502.42 g/mol
• Exact Mass: 501.06
• IUPAC Name: (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2sccc2C)ccc1Cl
• InChI: InChI=1S/C25H21Cl2NO4S/c1-14-10-12-33-24(14)21-20(22(29)16-5-8-18(27)19(13-16)32-2)23(30)25(31)28(21)11-9-15-3-6-17(26)7-4-15/h3-8,10,12-13,21,29H,9,11H2,1-2H3/b22-20-
• InChIKey: ADGKWLXFLVZJFB-XDOYNYLZSA-N
• XLogP: 6.04
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108696567) is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2sccc2C)ccc1Cl.

What is the InChIKey of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The InChIKey is ADGKWLXFLVZJFB-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H21Cl2NO4S/c1-14-10-12-33-24(14)21-20(22(29)16-5-8-18(27)19(13-16)32-2)23(30)25(31)28(21)11-9-15-3-6-17(26)7-4-15/h3-8,10,12-13,21,29H,9,11H2,1-2H3/b22-20-.

What are the key properties of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 502.42 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).