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

C28H24Cl2FNO4 — CID 108680498

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

(4E)-1-(3,4-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108680498) has the molecular formula C28H24Cl2FNO4 and a molecular weight of 528.41 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,4-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108680498
• Molecular Formula: C28H24Cl2FNO4
• Molecular Weight: 528.41 g/mol
• Exact Mass: 527.11
• IUPAC Name: (4E)-1-(3,4-dichlorophenyl)-5-(2-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(c3ccc(Cl)c(Cl)c3)C2c2ccccc2F)cc1C(C)C
• InChI: InChI=1S/C28H24Cl2FNO4/c1-14(2)18-13-19(15(3)11-23(18)36-4)26(33)24-25(17-7-5-6-8-22(17)31)32(28(35)27(24)34)16-9-10-20(29)21(30)12-16/h5-14,25,33H,1-4H3/b26-24+
• InChIKey: OPZGBVFBCTVGKL-SHHOIMCASA-N
• XLogP: 7.20
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.41
LogP ≤ 5	7.20
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)-1-(3,4-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108680498) is (4E)-1-(3,4-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-5-(2-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(c3ccc(Cl)c(Cl)c3)C2c2ccccc2F)cc1C(C)C.

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

The InChIKey is OPZGBVFBCTVGKL-SHHOIMCASA-N. The full InChI is InChI=1S/C28H24Cl2FNO4/c1-14(2)18-13-19(15(3)11-23(18)36-4)26(33)24-25(17-7-5-6-8-22(17)31)32(28(35)27(24)34)16-9-10-20(29)21(30)12-16/h5-14,25,33H,1-4H3/b26-24+.

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

(4E)-1-(3,4-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 528.41 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,4-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108680498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).