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

C32H29NO4 — CID 108718637

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

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108718637) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 108718637
• Molecular Formula: C32H29NO4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.21
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C32H29NO4/c1-32(2,3)23-17-15-21(16-18-23)28-27(29(34)22-11-7-12-24(19-22)37-4)30(35)31(36)33(28)26-14-8-10-20-9-5-6-13-25(20)26/h5-19,28,34H,1-4H3/b29-27+
• InChIKey: IZLCXUYGICFFNM-ORIPQNMZSA-N
• XLogP: 6.77
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	6.77
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 (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108718637) is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is IZLCXUYGICFFNM-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H29NO4/c1-32(2,3)23-17-15-21(16-18-23)28-27(29(34)22-11-7-12-24(19-22)37-4)30(35)31(36)33(28)26-14-8-10-20-9-5-6-13-25(20)26/h5-19,28,34H,1-4H3/b29-27+.

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

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 491.59 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108718637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).