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

C28H25F2NO6 — CID 108688564

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

(4E)-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108688564) has the molecular formula C28H25F2NO6 and a molecular weight of 509.51 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108688564
• Molecular Formula: C28H25F2NO6
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.16
• IUPAC Name: (4E)-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3cccc(OCC(C)C)c3)C(=O)C(=O)N2c2ccc(F)c(F)c2)cc1O
• InChI: InChI=1S/C28H25F2NO6/c1-15(2)14-37-19-6-4-5-17(11-19)26(33)24-25(16-7-10-23(36-3)22(32)12-16)31(28(35)27(24)34)18-8-9-20(29)21(30)13-18/h4-13,15,25,32-33H,14H2,1-3H3/b26-24+
• InChIKey: YGYBEEMCYSQXHO-SHHOIMCASA-N
• XLogP: 5.34
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108688564) is (4E)-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3cccc(OCC(C)C)c3)C(=O)C(=O)N2c2ccc(F)c(F)c2)cc1O.

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

The InChIKey is YGYBEEMCYSQXHO-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25F2NO6/c1-15(2)14-37-19-6-4-5-17(11-19)26(33)24-25(16-7-10-23(36-3)22(32)12-16)31(28(35)27(24)34)18-8-9-20(29)21(30)13-18/h4-13,15,25,32-33H,14H2,1-3H3/b26-24+.

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

(4E)-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 509.51 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108688564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).