(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C27H23ClFNO5 — CID 108666434

About (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108666434) has the molecular formula C27H23ClFNO5 and a molecular weight of 495.93 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108666434
• Molecular Formula: C27H23ClFNO5
• Molecular Weight: 495.93 g/mol
• Exact Mass: 495.12
• IUPAC Name: (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(\O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)c1
• InChI: InChI=1S/C27H23ClFNO5/c1-15(2)35-20-9-5-7-17(13-20)25(31)23-24(16-6-4-8-19(12-16)34-3)30(27(33)26(23)32)18-10-11-22(29)21(28)14-18/h4-15,24,31H,1-3H3/b25-23+
• InChIKey: VUJDXKXESQECFT-WJTDDFOZSA-N
• XLogP: 5.90
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.93
LogP ≤ 5	5.90
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 (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108666434) is (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)c1.

What is the InChIKey of (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is VUJDXKXESQECFT-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23ClFNO5/c1-15(2)35-20-9-5-7-17(13-20)25(31)23-24(16-6-4-8-19(12-16)34-3)30(27(33)26(23)32)18-10-11-22(29)21(28)14-18/h4-15,24,31H,1-3H3/b25-23+.

What are the key properties of (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 495.93 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108666434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).