ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate

C23H19Br2NO4 — CID 139260049

About ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate

ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate (PubChem CID 139260049) has the molecular formula C23H19Br2NO4 and a molecular weight of 533.22 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate.

Molecular Properties

• Compound Name: ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
• PubChem CID: 139260049
• Molecular Formula: C23H19Br2NO4
• Molecular Weight: 533.22 g/mol
• Exact Mass: 530.97
• IUPAC Name: ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
• SMILES: C=C=C(C(=O)OCC)[C@H]1CC(=O)N(C(c2ccc(Br)cc2)c2ccc(Br)cc2)C1=O
• InChI: InChI=1S/C23H19Br2NO4/c1-3-18(23(29)30-4-2)19-13-20(27)26(22(19)28)21(14-5-9-16(24)10-6-14)15-7-11-17(25)12-8-15/h5-12,19,21H,1,4,13H2,2H3/t19-/m1/s1
• InChIKey: HBZPNBLZHWIMJV-LJQANCHMSA-N
• XLogP: 4.95
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.22
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?

The IUPAC name of ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate (CID 139260049) is ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate.

What is the SMILES notation for ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?

The canonical SMILES for ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate is C=C=C(C(=O)OCC)[C@H]1CC(=O)N(C(c2ccc(Br)cc2)c2ccc(Br)cc2)C1=O.

What is the InChIKey of ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?

The InChIKey is HBZPNBLZHWIMJV-LJQANCHMSA-N. The full InChI is InChI=1S/C23H19Br2NO4/c1-3-18(23(29)30-4-2)19-13-20(27)26(22(19)28)21(14-5-9-16(24)10-6-14)15-7-11-17(25)12-8-15/h5-12,19,21H,1,4,13H2,2H3/t19-/m1/s1.

What are the key properties of ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?

ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate has a molecular weight of 533.22 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate is sourced from PubChem (CID 139260049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).