(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C28H23F3N2O5 — CID 108706280

About (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108706280) has the molecular formula C28H23F3N2O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108706280
• Molecular Formula: C28H23F3N2O5
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.16
• IUPAC Name: (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: CN(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C28H23F3N2O5/c1-32(2)19-9-6-16(7-10-19)24-23(25(34)17-8-11-21-22(14-17)38-13-12-37-21)26(35)27(36)33(24)20-5-3-4-18(15-20)28(29,30)31/h3-11,14-15,24,34H,12-13H2,1-2H3/b25-23-
• InChIKey: QOAWRARSVLRKJO-BZZOAKBMSA-N
• XLogP: 5.17
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108706280) is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is CN(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is QOAWRARSVLRKJO-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H23F3N2O5/c1-32(2)19-9-6-16(7-10-19)24-23(25(34)17-8-11-21-22(14-17)38-13-12-37-21)26(35)27(36)33(24)20-5-3-4-18(15-20)28(29,30)31/h3-11,14-15,24,34H,12-13H2,1-2H3/b25-23-.

What are the key properties of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 524.50 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108706280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).