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

C28H19Cl2NO3 — CID 108680195

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

(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108680195) has the molecular formula C28H19Cl2NO3 and a molecular weight of 488.37 g/mol. Its IUPAC name is (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108680195
• Molecular Formula: C28H19Cl2NO3
• Molecular Weight: 488.37 g/mol
• Exact Mass: 487.07
• IUPAC Name: (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C28H19Cl2NO3/c1-16-5-4-8-21(13-16)31-25(19-11-12-22(29)23(30)15-19)24(27(33)28(31)34)26(32)20-10-9-17-6-2-3-7-18(17)14-20/h2-15,25,32H,1H3/b26-24-
• InChIKey: KGSUPFGJGKBZSY-LCUIJRPUSA-N
• XLogP: 7.08
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.37
LogP ≤ 5	7.08
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 (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108680195) is (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccc(Cl)c(Cl)c2)c1.

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

The InChIKey is KGSUPFGJGKBZSY-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H19Cl2NO3/c1-16-5-4-8-21(13-16)31-25(19-11-12-22(29)23(30)15-19)24(27(33)28(31)34)26(32)20-10-9-17-6-2-3-7-18(17)14-20/h2-15,25,32H,1H3/b26-24-.

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

(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 488.37 g/mol, XLogP of 7.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108680195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).