(E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C20H17BrIN3O2 — CID 124534171

About (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124534171) has the molecular formula C20H17BrIN3O2 and a molecular weight of 538.18 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 124534171
• Molecular Formula: C20H17BrIN3O2
• Molecular Weight: 538.18 g/mol
• Exact Mass: 536.95
• IUPAC Name: (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1cc(Br)cc(I)c1O)C(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C20H17BrIN3O2/c21-16-11-14(19(26)18(22)12-16)10-15(13-23)20(27)25-8-6-24(7-9-25)17-4-2-1-3-5-17/h1-5,10-12,26H,6-9H2/b15-10+
• InChIKey: SNHYFZLFZZZDDN-XNTDXEJSSA-N
• XLogP: 4.02
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.18
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124534171) is (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1cc(Br)cc(I)c1O)C(=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The InChIKey is SNHYFZLFZZZDDN-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H17BrIN3O2/c21-16-11-14(19(26)18(22)12-16)10-15(13-23)20(27)25-8-6-24(7-9-25)17-4-2-1-3-5-17/h1-5,10-12,26H,6-9H2/b15-10+.

What are the key properties of (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

(E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 538.18 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124534171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).