(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione

C24H17ClN2O5 — CID 6156580

About (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 6156580) has the molecular formula C24H17ClN2O5 and a molecular weight of 448.86 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 6156580
• Molecular Formula: C24H17ClN2O5
• Molecular Weight: 448.86 g/mol
• Exact Mass: 448.08
• IUPAC Name: (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C24H17ClN2O5/c1-14-11-12-16(13-18(14)25)26-21(17-9-5-6-10-19(17)27(31)32)20(23(29)24(26)30)22(28)15-7-3-2-4-8-15/h2-13,21,28H,1H3/b22-20+
• InChIKey: BINWNJFDVAGUQV-LSDHQDQOSA-N
• XLogP: 5.18
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.86
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione (CID 6156580) is (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1Cl.

What is the InChIKey of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is BINWNJFDVAGUQV-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H17ClN2O5/c1-14-11-12-16(13-18(14)25)26-21(17-9-5-6-10-19(17)27(31)32)20(23(29)24(26)30)22(28)15-7-3-2-4-8-15/h2-13,21,28H,1H3/b22-20+.

What are the key properties of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?

(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 448.86 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6156580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).