(4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione

C35H29NO3 — CID 108718630

About (4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108718630) has the molecular formula C35H29NO3 and a molecular weight of 511.62 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 108718630
• Molecular Formula: C35H29NO3
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.21
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2c2cccc3ccccc23)cc1
• InChI: InChI=1S/C35H29NO3/c1-35(2,3)25-20-18-24(19-21-25)31-30(32(37)28-16-8-12-22-10-4-6-14-26(22)28)33(38)34(39)36(31)29-17-9-13-23-11-5-7-15-27(23)29/h4-21,31,37H,1-3H3/b32-30+
• InChIKey: WPRYSCFDXQFDCS-NHQGMKOOSA-N
• XLogP: 7.92
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108718630) is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione is CC(C)(C)c1ccc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2c2cccc3ccccc23)cc1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?

The InChIKey is WPRYSCFDXQFDCS-NHQGMKOOSA-N. The full InChI is InChI=1S/C35H29NO3/c1-35(2,3)25-20-18-24(19-21-25)31-30(32(37)28-16-8-12-22-10-4-6-14-26(22)28)33(38)34(39)36(31)29-17-9-13-23-11-5-7-15-27(23)29/h4-21,31,37H,1-3H3/b32-30+.

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

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 511.62 g/mol, XLogP of 7.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108718630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).