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

C32H28N2O3 — CID 108669837

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

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108669837) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108669837
• Molecular Formula: C32H28N2O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.21
• IUPAC Name: (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(N3CCCC3)cc2)c1
• InChI: InChI=1S/C32H28N2O3/c1-21-8-6-11-23(20-21)29-28(30(35)27-13-7-10-22-9-2-3-12-26(22)27)31(36)32(37)34(29)25-16-14-24(15-17-25)33-18-4-5-19-33/h2-3,6-17,20,29,35H,4-5,18-19H2,1H3/b30-28-
• InChIKey: SAFDISUYDVJROC-HYOGKJQXSA-N
• XLogP: 6.37
• TPSA: 60.85 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	488.59
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108669837) is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(N3CCCC3)cc2)c1.

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

The InChIKey is SAFDISUYDVJROC-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-21-8-6-11-23(20-21)29-28(30(35)27-13-7-10-22-9-2-3-12-26(22)27)31(36)32(37)34(29)25-16-14-24(15-17-25)33-18-4-5-19-33/h2-3,6-17,20,29,35H,4-5,18-19H2,1H3/b30-28-.

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

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 488.59 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108669837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).