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

C35H32F2N2O4 — CID 108711149

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

(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711149) has the molecular formula C35H32F2N2O4 and a molecular weight of 582.65 g/mol. Its IUPAC name is (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108711149
• Molecular Formula: C35H32F2N2O4
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.23
• IUPAC Name: (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C35H32F2N2O4/c1-4-38(5-2)27-15-11-24(12-16-27)32-31(34(41)35(42)39(32)29-17-14-26(36)20-28(29)37)33(40)25-13-18-30(22(3)19-25)43-21-23-9-7-6-8-10-23/h6-20,32,40H,4-5,21H2,1-3H3/b33-31+
• InChIKey: XSRFJISNXJOFIS-QOSDPKFLSA-N
• XLogP: 7.32
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	7.32
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)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108711149) is (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2ccc(F)cc2F)cc1.

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

The InChIKey is XSRFJISNXJOFIS-QOSDPKFLSA-N. The full InChI is InChI=1S/C35H32F2N2O4/c1-4-38(5-2)27-15-11-24(12-16-27)32-31(34(41)35(42)39(32)29-17-14-26(36)20-28(29)37)33(40)25-13-18-30(22(3)19-25)43-21-23-9-7-6-8-10-23/h6-20,32,40H,4-5,21H2,1-3H3/b33-31+.

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

(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 582.65 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).