(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C28H24F3NO4 — CID 108600807

About (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108600807) has the molecular formula C28H24F3NO4 and a molecular weight of 495.50 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108600807
• Molecular Formula: C28H24F3NO4
• Molecular Weight: 495.50 g/mol
• Exact Mass: 495.17
• IUPAC Name: (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(F)cc2)ccc1OCC(C)C
• InChI: InChI=1S/C28H24F3NO4/c1-15(2)14-36-23-11-6-18(12-16(23)3)26(33)24-25(17-4-7-19(29)8-5-17)32(28(35)27(24)34)20-9-10-21(30)22(31)13-20/h4-13,15,25,33H,14H2,1-3H3/b26-24+
• InChIKey: BUKVVOUYPJZIGG-SHHOIMCASA-N
• XLogP: 6.07
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	6.07
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-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108600807) is (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(F)cc2)ccc1OCC(C)C.

What is the InChIKey of (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is BUKVVOUYPJZIGG-SHHOIMCASA-N. The full InChI is InChI=1S/C28H24F3NO4/c1-15(2)14-36-23-11-6-18(12-16(23)3)26(33)24-25(17-4-7-19(29)8-5-17)32(28(35)27(24)34)20-9-10-21(30)22(31)13-20/h4-13,15,25,33H,14H2,1-3H3/b26-24+.

What are the key properties of (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 495.50 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108600807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).