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

C30H25NO4 — CID 108595100

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

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108595100) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108595100
• Molecular Formula: C30H25NO4
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.18
• IUPAC Name: (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccccc2C)cc1
• InChI: InChI=1S/C30H25NO4/c1-3-35-22-17-15-21(16-18-22)27-26(28(32)24-13-8-11-20-10-5-6-12-23(20)24)29(33)30(34)31(27)25-14-7-4-9-19(25)2/h4-18,27,32H,3H2,1-2H3/b28-26-
• InChIKey: XSJHZNCRRVLWSZ-SGEDCAFJSA-N
• XLogP: 6.17
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	6.17
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-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108595100) is (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccccc2C)cc1.

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

The InChIKey is XSJHZNCRRVLWSZ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H25NO4/c1-3-35-22-17-15-21(16-18-22)27-26(28(32)24-13-8-11-20-10-5-6-12-23(20)24)29(33)30(34)31(27)25-14-7-4-9-19(25)2/h4-18,27,32H,3H2,1-2H3/b28-26-.

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

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 463.53 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108595100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).