(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C29H21N3O6 — CID 108724246

About (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724246) has the molecular formula C29H21N3O6 and a molecular weight of 507.50 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724246
• Molecular Formula: C29H21N3O6
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.14
• IUPAC Name: (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(OCc3ccccc3)cc2)C(c2cccnc2)/C1=C(/O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H21N3O6/c33-27(20-8-4-10-23(16-20)32(36)37)25-26(21-9-5-15-30-17-21)31(29(35)28(25)34)22-11-13-24(14-12-22)38-18-19-6-2-1-3-7-19/h1-17,26,33H,18H2/b27-25-
• InChIKey: COQTXDFVXQVFHR-RFBIWTDZSA-N
• XLogP: 5.20
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724246) is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(OCc3ccccc3)cc2)C(c2cccnc2)/C1=C(/O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is COQTXDFVXQVFHR-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H21N3O6/c33-27(20-8-4-10-23(16-20)32(36)37)25-26(21-9-5-15-30-17-21)31(29(35)28(25)34)22-11-13-24(14-12-22)38-18-19-6-2-1-3-7-19/h1-17,26,33H,18H2/b27-25-.

What are the key properties of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 507.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).