(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide

C₂₅H₁₉BrClN₃O₃ — CID 126273804

About (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide

(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 126273804) has the molecular formula C₂₅H₁₉BrClN₃O₃ and a molecular weight of 524.80 g/mol. Its IUPAC name is (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
• PubChem CID: 126273804
• Molecular Formula: C₂₅H₁₉BrClN₃O₃
• Molecular Weight: 524.80 g/mol
• Exact Mass: 523.03
• IUPAC Name: (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C\c1cc(Br)ccc1OCC(=O)Nc1ccccc1Cl)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H19BrClN3O3/c26-20-10-11-23(33-16-24(31)30-22-9-5-4-8-21(22)27)18(13-20)12-19(14-28)25(32)29-15-17-6-2-1-3-7-17/h1-13H,15-16H2,(H,29,32)(H,30,31)/b19-12+
• InChIKey: VHSLCZIGXRVCAD-XDHOZWIPSA-N
• XLogP: 5.34
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.80
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?

The IUPAC name of (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide (CID 126273804) is (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide is N#C/C(=C\c1cc(Br)ccc1OCC(=O)Nc1ccccc1Cl)C(=O)NCc1ccccc1.

What is the InChIKey of (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?

The InChIKey is VHSLCZIGXRVCAD-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H19BrClN3O3/c26-20-10-11-23(33-16-24(31)30-22-9-5-4-8-21(22)27)18(13-20)12-19(14-28)25(32)29-15-17-6-2-1-3-7-17/h1-13H,15-16H2,(H,29,32)(H,30,31)/b19-12+.

What are the key properties of (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?

(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 524.80 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 126273804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126273804 — identifiers, structure, computed properties (public domain)

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