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

C27H23ClFNO5 — CID 108665550

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

(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108665550) 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-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108665550
• Molecular Formula: C27H23ClFNO5
• Molecular Weight: 495.93 g/mol
• Exact Mass: 495.12
• IUPAC Name: (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3cc(C)c(OC)cc3C)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C27H23ClFNO5/c1-14-12-22(35-4)15(2)11-19(14)25(31)23-24(16-5-8-18(34-3)9-6-16)30(27(33)26(23)32)17-7-10-21(29)20(28)13-17/h5-13,24,31H,1-4H3/b25-23+
• InChIKey: PYYRAANAKROTBZ-WJTDDFOZSA-N
• XLogP: 5.74
• TPSA: 76.07 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	495.93
LogP ≤ 5	5.74
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-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108665550) is (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3cc(C)c(OC)cc3C)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1.

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

The InChIKey is PYYRAANAKROTBZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23ClFNO5/c1-14-12-22(35-4)15(2)11-19(14)25(31)23-24(16-5-8-18(34-3)9-6-16)30(27(33)26(23)32)17-7-10-21(29)20(28)13-17/h5-13,24,31H,1-4H3/b25-23+.

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

(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 495.93 g/mol, XLogP of 5.74, 5 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-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108665550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).