(4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C28H29NO4 — CID 108649138

About (4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108649138) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is (4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108649138
• Molecular Formula: C28H29NO4
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.21
• IUPAC Name: (4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2CCOC(C)C)cc1
• InChI: InChI=1S/C28H29NO4/c1-4-19-9-11-21(12-10-19)25-24(27(31)28(32)29(25)15-16-33-18(2)3)26(30)23-14-13-20-7-5-6-8-22(20)17-23/h5-14,17-18,25,30H,4,15-16H2,1-3H3/b26-24-
• InChIKey: ACRRVBWSQQZWAZ-LCUIJRPUSA-N
• XLogP: 5.25
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	5.25
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)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108649138) is (4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2CCOC(C)C)cc1.

What is the InChIKey of (4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

The InChIKey is ACRRVBWSQQZWAZ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29NO4/c1-4-19-9-11-21(12-10-19)25-24(27(31)28(32)29(25)15-16-33-18(2)3)26(30)23-14-13-20-7-5-6-8-22(20)17-23/h5-14,17-18,25,30H,4,15-16H2,1-3H3/b26-24-.

What are the key properties of (4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

(4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 443.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108649138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).