(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C28H25Cl2NO5 — CID 108669153

About (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108669153) has the molecular formula C28H25Cl2NO5 and a molecular weight of 526.42 g/mol. Its IUPAC name is (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108669153
• Molecular Formula: C28H25Cl2NO5
• Molecular Weight: 526.42 g/mol
• Exact Mass: 525.11
• IUPAC Name: (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)cc(Cl)c3)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C28H25Cl2NO5/c1-2-3-4-13-36-23-11-7-18(8-12-23)26(33)24-25(17-5-9-22(32)10-6-17)31(28(35)27(24)34)21-15-19(29)14-20(30)16-21/h5-12,14-16,25,32-33H,2-4,13H2,1H3/b26-24+
• InChIKey: YRWHJDGPOORRKG-SHHOIMCASA-N
• XLogP: 6.89
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108669153) is (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)cc(Cl)c3)C2c2ccc(O)cc2)cc1.

What is the InChIKey of (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is YRWHJDGPOORRKG-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25Cl2NO5/c1-2-3-4-13-36-23-11-7-18(8-12-23)26(33)24-25(17-5-9-22(32)10-6-17)31(28(35)27(24)34)21-15-19(29)14-20(30)16-21/h5-12,14-16,25,32-33H,2-4,13H2,1H3/b26-24+.

What are the key properties of (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 526.42 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108669153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).