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

C28H24Cl2F2N2O4 — CID 108711197

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

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108711197) has the molecular formula C28H24Cl2F2N2O4 and a molecular weight of 561.41 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 108711197
• Molecular Formula: C28H24Cl2F2N2O4
• Molecular Weight: 561.41 g/mol
• Exact Mass: 560.11
• IUPAC Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(F)ccc2F)cc1
• InChI: InChI=1S/C28H24Cl2F2N2O4/c1-4-33(5-2)18-9-6-15(7-10-18)24-23(25(35)16-12-19(29)27(38-3)20(30)13-16)26(36)28(37)34(24)22-14-17(31)8-11-21(22)32/h6-14,24,35H,4-5H2,1-3H3/b25-23+
• InChIKey: MYDROLYRZBBRAM-WJTDDFOZSA-N
• XLogP: 6.75
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.41
LogP ≤ 5	6.75
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)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)pyrrolidine-2,3-dione (CID 108711197) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(F)ccc2F)cc1.

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

The InChIKey is MYDROLYRZBBRAM-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H24Cl2F2N2O4/c1-4-33(5-2)18-9-6-15(7-10-18)24-23(25(35)16-12-19(29)27(38-3)20(30)13-16)26(36)28(37)34(24)22-14-17(31)8-11-21(22)32/h6-14,24,35H,4-5H2,1-3H3/b25-23+.

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

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 561.41 g/mol, XLogP of 6.75, 7 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-(2,5-difluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).