(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C30H22N2O6 — CID 108711900

About (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108711900) has the molecular formula C30H22N2O6 and a molecular weight of 506.51 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108711900
• Molecular Formula: C30H22N2O6
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.15
• IUPAC Name: (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2cccc(Oc3ccccc3)c2)c1
• InChI: InChI=1S/C30H22N2O6/c1-19-8-5-11-22(16-19)31-27(20-9-7-15-25(18-20)38-24-13-3-2-4-14-24)26(29(34)30(31)35)28(33)21-10-6-12-23(17-21)32(36)37/h2-18,27,33H,1H3/b28-26-
• InChIKey: MQQYMGVZNZLNHW-SGEDCAFJSA-N
• XLogP: 6.32
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 108711900) is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2cccc(Oc3ccccc3)c2)c1.

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

The InChIKey is MQQYMGVZNZLNHW-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H22N2O6/c1-19-8-5-11-22(16-19)31-27(20-9-7-15-25(18-20)38-24-13-3-2-4-14-24)26(29(34)30(31)35)28(33)21-10-6-12-23(17-21)32(36)37/h2-18,27,33H,1H3/b28-26-.

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

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 506.51 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).