2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid

C23H22Cl2IN3O6 — CID 152620465

About 2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid

2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid (PubChem CID 152620465) has the molecular formula C23H22Cl2IN3O6 and a molecular weight of 634.25 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid
• PubChem CID: 152620465
• Molecular Formula: C23H22Cl2IN3O6
• Molecular Weight: 634.25 g/mol
• Exact Mass: 632.99
• IUPAC Name: 2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid
• SMILES: CC(=O)Nc1ccc(NC(=O)C(/C=C/CC(C)Nc2cc(Cl)cc(Cl)c2I)(C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C23H22Cl2IN3O6/c1-12(27-18-11-14(24)10-17(25)19(18)26)4-3-9-23(21(32)33,22(34)35)20(31)29-16-7-5-15(6-8-16)28-13(2)30/h3,5-12,27H,4H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b9-3+
• InChIKey: ZBKFALAKRFOABP-YCRREMRBSA-N
• XLogP: 5.10
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.25
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid?

The IUPAC name of 2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid (CID 152620465) is 2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid.

What is the SMILES notation for 2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid?

The canonical SMILES for 2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid is CC(=O)Nc1ccc(NC(=O)C(/C=C/CC(C)Nc2cc(Cl)cc(Cl)c2I)(C(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid?

The InChIKey is ZBKFALAKRFOABP-YCRREMRBSA-N. The full InChI is InChI=1S/C23H22Cl2IN3O6/c1-12(27-18-11-14(24)10-17(25)19(18)26)4-3-9-23(21(32)33,22(34)35)20(31)29-16-7-5-15(6-8-16)28-13(2)30/h3,5-12,27H,4H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b9-3+.

What are the key properties of 2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid?

2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid has a molecular weight of 634.25 g/mol, XLogP of 5.10, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)carbamoyl]-2-[(E)-4-(3,5-dichloro-2-iodoanilino)pent-1-enyl]propanedioic acid is sourced from PubChem (CID 152620465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).