4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

C28H23FN2O4 — CID 108601376

About 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108601376) has the molecular formula C28H23FN2O4 and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 108601376
• Molecular Formula: C28H23FN2O4
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.16
• IUPAC Name: 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(F)cc2)cc1C(C)C
• InChI: InChI=1S/C28H23FN2O4/c1-16(2)22-14-19(8-13-23(22)35-3)26(32)24-25(18-6-9-20(29)10-7-18)31(28(34)27(24)33)21-11-4-17(15-30)5-12-21/h4-14,16,25,32H,1-3H3/b26-24-
• InChIKey: LJTBISBBVIFOBO-LCUIJRPUSA-N
• XLogP: 5.46
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	5.46
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108601376) is 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

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

The canonical SMILES for 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(F)cc2)cc1C(C)C.

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

The InChIKey is LJTBISBBVIFOBO-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H23FN2O4/c1-16(2)22-14-19(8-13-23(22)35-3)26(32)24-25(18-6-9-20(29)10-7-18)31(28(34)27(24)33)21-11-4-17(15-30)5-12-21/h4-14,16,25,32H,1-3H3/b26-24-.

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

4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 470.50 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108601376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).