(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

C29H27Cl2FN2O4 — CID 108711284

About (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108711284) has the molecular formula C29H27Cl2FN2O4 and a molecular weight of 557.45 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108711284
• Molecular Formula: C29H27Cl2FN2O4
• Molecular Weight: 557.45 g/mol
• Exact Mass: 556.13
• IUPAC Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H27Cl2FN2O4/c1-4-33(5-2)21-12-8-18(9-13-21)25-24(26(35)19-14-22(30)28(38-3)23(31)15-19)27(36)29(37)34(25)16-17-6-10-20(32)11-7-17/h6-15,25,35H,4-5,16H2,1-3H3/b26-24+
• InChIKey: MKGSPAWBYHMUNH-SHHOIMCASA-N
• XLogP: 6.61
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.45
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (CID 108711284) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1.

What is the InChIKey of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is MKGSPAWBYHMUNH-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27Cl2FN2O4/c1-4-33(5-2)21-12-8-18(9-13-21)25-24(26(35)19-14-22(30)28(38-3)23(31)15-19)27(36)29(37)34(25)16-17-6-10-20(32)11-7-17/h6-15,25,35H,4-5,16H2,1-3H3/b26-24+.

What are the key properties of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 557.45 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).