(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C28H26BrN3O3 — CID 126259125

About (E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 126259125) has the molecular formula C28H26BrN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
• PubChem CID: 126259125
• Molecular Formula: C28H26BrN3O3
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.12
• IUPAC Name: (E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)c(C)c1
• InChI: InChI=1S/C28H26BrN3O3/c1-17-5-8-24(19(3)11-17)31-27(33)16-35-26-10-7-23(29)14-21(26)13-22(15-30)28(34)32-25-9-6-18(2)12-20(25)4/h5-14H,16H2,1-4H3,(H,31,33)(H,32,34)/b22-13+
• InChIKey: FMZFFIONACCROR-LPYMAVHISA-N
• XLogP: 6.25
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	6.25
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-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 126259125) is (E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)c(C)c1.

What is the InChIKey of (E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?

The InChIKey is FMZFFIONACCROR-LPYMAVHISA-N. The full InChI is InChI=1S/C28H26BrN3O3/c1-17-5-8-24(19(3)11-17)31-27(33)16-35-26-10-7-23(29)14-21(26)13-22(15-30)28(34)32-25-9-6-18(2)12-20(25)4/h5-14H,16H2,1-4H3,(H,31,33)(H,32,34)/b22-13+.

What are the key properties of (E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?

(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 532.44 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126259125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).