(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione

C28H21NO4 — CID 108650895

About (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108650895) has the molecular formula C28H21NO4 and a molecular weight of 435.48 g/mol. Its IUPAC name is (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108650895
• Molecular Formula: C28H21NO4
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.15
• IUPAC Name: (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1C1/C(=C(\O)c2cccc3ccccc23)C(=O)C(=O)N1c1ccccc1O
• InChI: InChI=1S/C28H21NO4/c1-17-9-2-4-12-19(17)25-24(26(31)21-14-8-11-18-10-3-5-13-20(18)21)27(32)28(33)29(25)22-15-6-7-16-23(22)30/h2-16,25,30-31H,1H3/b26-24+
• InChIKey: JJWBHCFXANTJPM-SHHOIMCASA-N
• XLogP: 5.48
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
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 (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108650895) is (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2cccc3ccccc23)C(=O)C(=O)N1c1ccccc1O.

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

The InChIKey is JJWBHCFXANTJPM-SHHOIMCASA-N. The full InChI is InChI=1S/C28H21NO4/c1-17-9-2-4-12-19(17)25-24(26(31)21-14-8-11-18-10-3-5-13-20(18)21)27(32)28(33)29(25)22-15-6-7-16-23(22)30/h2-16,25,30-31H,1H3/b26-24+.

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

(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 435.48 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108650895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).