(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione

C27H23FN2O7 — CID 108682593

About (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione

(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 108682593) has the molecular formula C27H23FN2O7 and a molecular weight of 506.49 g/mol. Its IUPAC name is (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 108682593
• Molecular Formula: C27H23FN2O7
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.15
• IUPAC Name: (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3)C2c2ccc(O)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C27H23FN2O7/c1-14(2)19-12-16(5-11-22(19)37-3)25(32)23-24(15-4-10-21(31)20(13-15)30(35)36)29(27(34)26(23)33)18-8-6-17(28)7-9-18/h4-14,24,31-32H,1-3H3/b25-23-
• InChIKey: XBOXQOICULAOLO-BZZOAKBMSA-N
• XLogP: 5.20
• TPSA: 130.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
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)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione (CID 108682593) is (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3)C2c2ccc(O)c([N+](=O)[O-])c2)cc1C(C)C.

What is the InChIKey of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is XBOXQOICULAOLO-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H23FN2O7/c1-14(2)19-12-16(5-11-22(19)37-3)25(32)23-24(15-4-10-21(31)20(13-15)30(35)36)29(27(34)26(23)33)18-8-6-17(28)7-9-18/h4-14,24,31-32H,1-3H3/b25-23-.

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

(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 506.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108682593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).