(4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C31H25N3O6 — CID 98320181

About (4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98320181) has the molecular formula C31H25N3O6 and a molecular weight of 535.56 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 98320181
• Molecular Formula: C31H25N3O6
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.17
• IUPAC Name: (4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H25N3O6/c1-20-16-24(11-14-26(20)40-19-21-6-3-2-4-7-21)29(35)27-28(23-9-12-25(13-10-23)34(38)39)33(31(37)30(27)36)18-22-8-5-15-32-17-22/h2-17,28,35H,18-19H2,1H3/b29-27+/t28-/m0/s1
• InChIKey: XACQNWLBRJEQQC-TXTDGAROSA-N
• XLogP: 5.50
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	5.50
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 (4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98320181) is (4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1.

What is the InChIKey of (4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is XACQNWLBRJEQQC-TXTDGAROSA-N. The full InChI is InChI=1S/C31H25N3O6/c1-20-16-24(11-14-26(20)40-19-21-6-3-2-4-7-21)29(35)27-28(23-9-12-25(13-10-23)34(38)39)33(31(37)30(27)36)18-22-8-5-15-32-17-22/h2-17,28,35H,18-19H2,1H3/b29-27+/t28-/m0/s1.

What are the key properties of (4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 535.56 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98320181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).