(4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C28H27ClN2O4 — CID 108591893

About (4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591893) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is (4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108591893
• Molecular Formula: C28H27ClN2O4
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.17
• IUPAC Name: (4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3C)C2c2cccnc2)cc1
• InChI: InChI=1S/C28H27ClN2O4/c1-3-4-5-15-35-22-11-8-19(9-12-22)26(32)24-25(20-7-6-14-30-17-20)31(28(34)27(24)33)23-13-10-21(29)16-18(23)2/h6-14,16-17,25,32H,3-5,15H2,1-2H3/b26-24+
• InChIKey: PSKRGJIBGFHWPY-SHHOIMCASA-N
• XLogP: 6.24
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	6.24
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': '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-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591893) is (4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3C)C2c2cccnc2)cc1.

What is the InChIKey of (4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is PSKRGJIBGFHWPY-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-3-4-5-15-35-22-11-8-19(9-12-22)26(32)24-25(20-7-6-14-30-17-20)31(28(34)27(24)33)23-13-10-21(29)16-18(23)2/h6-14,16-17,25,32H,3-5,15H2,1-2H3/b26-24+.

What are the key properties of (4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 490.99 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).