(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

C31H32F2N2O4 — CID 108668581

About (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 108668581) has the molecular formula C31H32F2N2O4 and a molecular weight of 534.60 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108668581
• Molecular Formula: C31H32F2N2O4
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.23
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(N(C)C)cc2)cc1C(C)(C)C
• InChI: InChI=1S/C31H32F2N2O4/c1-7-39-25-15-10-19(16-22(25)31(2,3)4)28(36)26-27(18-8-11-20(12-9-18)34(5)6)35(30(38)29(26)37)21-13-14-23(32)24(33)17-21/h8-17,27,36H,7H2,1-6H3/b28-26-
• InChIKey: UZKYEVRPJRRQNQ-SGEDCAFJSA-N
• XLogP: 6.35
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	6.35
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 (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (CID 108668581) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(N(C)C)cc2)cc1C(C)(C)C.

What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The InChIKey is UZKYEVRPJRRQNQ-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H32F2N2O4/c1-7-39-25-15-10-19(16-22(25)31(2,3)4)28(36)26-27(18-8-11-20(12-9-18)34(5)6)35(30(38)29(26)37)21-13-14-23(32)24(33)17-21/h8-17,27,36H,7H2,1-6H3/b28-26-.

What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 534.60 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108668581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).