(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

C28H20ClNO4 — CID 108677508

About (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677508) has the molecular formula C28H20ClNO4 and a molecular weight of 469.92 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 108677508
• Molecular Formula: C28H20ClNO4
• Molecular Weight: 469.92 g/mol
• Exact Mass: 469.11
• IUPAC Name: (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cccc3ccccc23)cc1
• InChI: InChI=1S/C28H20ClNO4/c1-34-21-14-12-18(13-15-21)26(31)24-25(23-11-4-7-17-6-2-3-10-22(17)23)30(28(33)27(24)32)20-9-5-8-19(29)16-20/h2-16,25,31H,1H3/b26-24-
• InChIKey: AVBCRYZFKYZZAJ-LCUIJRPUSA-N
• XLogP: 6.13
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.92
LogP ≤ 5	6.13
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)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677508) is (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cccc3ccccc23)cc1.

What is the InChIKey of (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The InChIKey is AVBCRYZFKYZZAJ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H20ClNO4/c1-34-21-14-12-18(13-15-21)26(31)24-25(23-11-4-7-17-6-2-3-10-22(17)23)30(28(33)27(24)32)20-9-5-8-19(29)16-20/h2-16,25,31H,1H3/b26-24-.

What are the key properties of (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?

(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 469.92 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).