(4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C24H17BrFNO5S — CID 146023580

About (4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 146023580) has the molecular formula C24H17BrFNO5S and a molecular weight of 530.37 g/mol. Its IUPAC name is (4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 146023580
• Molecular Formula: C24H17BrFNO5S
• Molecular Weight: 530.37 g/mol
• Exact Mass: 529.00
• IUPAC Name: (4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2cccs2)C(c2cc(Br)ccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H17BrFNO5S/c25-14-4-5-17(26)16(11-14)21-20(23(29)24(30)27(21)12-15-2-1-9-33-15)22(28)13-3-6-18-19(10-13)32-8-7-31-18/h1-6,9-11,21,28H,7-8,12H2/b22-20+
• InChIKey: IQQXQBDVOSLJHP-LSDHQDQOSA-N
• XLogP: 5.04
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.37
LogP ≤ 5	5.04
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 (4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 146023580) is (4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccs2)C(c2cc(Br)ccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is IQQXQBDVOSLJHP-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H17BrFNO5S/c25-14-4-5-17(26)16(11-14)21-20(23(29)24(30)27(21)12-15-2-1-9-33-15)22(28)13-3-6-18-19(10-13)32-8-7-31-18/h1-6,9-11,21,28H,7-8,12H2/b22-20+.

What are the key properties of (4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

(4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 530.37 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(5-bromo-2-fluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146023580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).