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

C29H27F2NO5 — CID 108674804

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

(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108674804) has the molecular formula C29H27F2NO5 and a molecular weight of 507.53 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108674804
• Molecular Formula: C29H27F2NO5
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.19
• IUPAC Name: (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2c2ccc(F)c(F)c2)cc1
• InChI: InChI=1S/C29H27F2NO5/c1-4-36-21-10-5-18(6-11-21)26-25(27(33)19-7-12-22(13-8-19)37-16-17(2)3)28(34)29(35)32(26)20-9-14-23(30)24(31)15-20/h5-15,17,26,33H,4,16H2,1-3H3/b27-25+
• InChIKey: XTMRUPMUKKDXSL-IMVLJIQESA-N
• XLogP: 6.02
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	6.02
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-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108674804) is (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2c2ccc(F)c(F)c2)cc1.

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

The InChIKey is XTMRUPMUKKDXSL-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27F2NO5/c1-4-36-21-10-5-18(6-11-21)26-25(27(33)19-7-12-22(13-8-19)37-16-17(2)3)28(34)29(35)32(26)20-9-14-23(30)24(31)15-20/h5-15,17,26,33H,4,16H2,1-3H3/b27-25+.

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

(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 507.53 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108674804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).