(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

C27H23Cl2NO4 — CID 108680180

About (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108680180) has the molecular formula C27H23Cl2NO4 and a molecular weight of 496.39 g/mol. Its IUPAC name is (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108680180
• Molecular Formula: C27H23Cl2NO4
• Molecular Weight: 496.39 g/mol
• Exact Mass: 495.10
• IUPAC Name: (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C27H23Cl2NO4/c1-3-13-34-20-10-7-17(8-11-20)25(31)23-24(18-9-12-21(28)22(29)15-18)30(27(33)26(23)32)19-6-4-5-16(2)14-19/h4-12,14-15,24,31H,3,13H2,1-2H3/b25-23-
• InChIKey: SWUGMLGTAPJWRC-BZZOAKBMSA-N
• XLogP: 6.72
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.39
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108680180) is (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is SWUGMLGTAPJWRC-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H23Cl2NO4/c1-3-13-34-20-10-7-17(8-11-20)25(31)23-24(18-9-12-21(28)22(29)15-18)30(27(33)26(23)32)19-6-4-5-16(2)14-19/h4-12,14-15,24,31H,3,13H2,1-2H3/b25-23-.

What are the key properties of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?

(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.39 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108680180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).