2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile

C30H27IN4O3 — CID 124534322

About 2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile

2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile (PubChem CID 124534322) has the molecular formula C30H27IN4O3 and a molecular weight of 618.48 g/mol. Its IUPAC name is 2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
• PubChem CID: 124534322
• Molecular Formula: C30H27IN4O3
• Molecular Weight: 618.48 g/mol
• Exact Mass: 618.11
• IUPAC Name: 2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C30H27IN4O3/c1-2-37-28-18-22(17-27(31)29(28)38-21-24-9-7-6-8-23(24)19-32)16-25(20-33)30(36)35-14-12-34(13-15-35)26-10-4-3-5-11-26/h3-11,16-18H,2,12-15,21H2,1H3/b25-16-
• InChIKey: DEOLATJKNGWZBL-XYGWBWBKSA-N
• XLogP: 5.40
• TPSA: 89.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.48
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile (CID 124534322) is 2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile is CCOc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(I)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?

The InChIKey is DEOLATJKNGWZBL-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H27IN4O3/c1-2-37-28-18-22(17-27(31)29(28)38-21-24-9-7-6-8-23(24)19-32)16-25(20-33)30(36)35-14-12-34(13-15-35)26-10-4-3-5-11-26/h3-11,16-18H,2,12-15,21H2,1H3/b25-16-.

What are the key properties of 2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?

2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile has a molecular weight of 618.48 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile is sourced from PubChem (CID 124534322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).