(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione

C27H19ClN2O4 — CID 108589848

About (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589848) has the molecular formula C27H19ClN2O4 and a molecular weight of 470.91 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108589848
• Molecular Formula: C27H19ClN2O4
• Molecular Weight: 470.91 g/mol
• Exact Mass: 470.10
• IUPAC Name: (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: COc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccccn2)ccc1Cl
• InChI: InChI=1S/C27H19ClN2O4/c1-34-22-15-17(12-13-19(22)28)25(31)23-24(20-10-4-5-14-29-20)30(27(33)26(23)32)21-11-6-8-16-7-2-3-9-18(16)21/h2-15,24,31H,1H3/b25-23+
• InChIKey: FQJPPLHKXPBYRS-WJTDDFOZSA-N
• XLogP: 5.52
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.91
LogP ≤ 5	5.52
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 (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589848) is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccccn2)ccc1Cl.

What is the InChIKey of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is FQJPPLHKXPBYRS-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H19ClN2O4/c1-34-22-15-17(12-13-19(22)28)25(31)23-24(20-10-4-5-14-29-20)30(27(33)26(23)32)21-11-6-8-16-7-2-3-9-18(16)21/h2-15,24,31H,1H3/b25-23+.

What are the key properties of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 470.91 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).