(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

C28H25ClFNO4 — CID 108599984

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

(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108599984) has the molecular formula C28H25ClFNO4 and a molecular weight of 493.96 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108599984
• Molecular Formula: C28H25ClFNO4
• Molecular Weight: 493.96 g/mol
• Exact Mass: 493.15
• IUPAC Name: (4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccc(Cl)cc2)cc1C(C)C
• InChI: InChI=1S/C28H25ClFNO4/c1-15(2)21-14-22(16(3)12-23(21)35-4)26(32)24-25(17-8-10-18(29)11-9-17)31(28(34)27(24)33)20-7-5-6-19(30)13-20/h5-15,25,32H,1-4H3/b26-24+
• InChIKey: FZZIGXZYPRIBQS-SHHOIMCASA-N
• XLogP: 6.55
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.96
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108599984) is (4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccc(Cl)cc2)cc1C(C)C.

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

The InChIKey is FZZIGXZYPRIBQS-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25ClFNO4/c1-15(2)21-14-22(16(3)12-23(21)35-4)26(32)24-25(17-8-10-18(29)11-9-17)31(28(34)27(24)33)20-7-5-6-19(30)13-20/h5-15,25,32H,1-4H3/b26-24+.

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

(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 493.96 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108599984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).