(E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide

C26H22BrN3O3 — CID 126273197

About (E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide

(E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 126273197) has the molecular formula C26H22BrN3O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
• PubChem CID: 126273197
• Molecular Formula: C26H22BrN3O3
• Molecular Weight: 504.38 g/mol
• Exact Mass: 503.08
• IUPAC Name: (E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3)cc2Br)c(C)c1
• InChI: InChI=1S/C26H22BrN3O3/c1-17-8-10-23(18(2)12-17)30-25(31)16-33-24-11-9-19(14-22(24)27)13-20(15-28)26(32)29-21-6-4-3-5-7-21/h3-14H,16H2,1-2H3,(H,29,32)(H,30,31)/b20-13+
• InChIKey: RMVQWYVGDXZPBN-DEDYPNTBSA-N
• XLogP: 5.63
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	5.63
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)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (CID 126273197) is (E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.

What is the SMILES notation for (E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

The canonical SMILES for (E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is Cc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3)cc2Br)c(C)c1.

What is the InChIKey of (E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

The InChIKey is RMVQWYVGDXZPBN-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H22BrN3O3/c1-17-8-10-23(18(2)12-17)30-25(31)16-33-24-11-9-19(14-22(24)27)13-20(15-28)26(32)29-21-6-4-3-5-7-21/h3-14H,16H2,1-2H3,(H,29,32)(H,30,31)/b20-13+.

What are the key properties of (E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

(E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 504.38 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 126273197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).