3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

C26H23BrN2O3 — CID 3312481

About 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 3312481) has the molecular formula C26H23BrN2O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 3312481
• Molecular Formula: C26H23BrN2O3
• Molecular Weight: 491.39 g/mol
• Exact Mass: 490.09
• IUPAC Name: 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)C(C#N)=Cc2cc(Br)ccc2OCCOc2ccc(C)cc2)cc1
• InChI: InChI=1S/C26H23BrN2O3/c1-18-3-8-23(9-4-18)29-26(30)21(17-28)15-20-16-22(27)7-12-25(20)32-14-13-31-24-10-5-19(2)6-11-24/h3-12,15-16H,13-14H2,1-2H3,(H,29,30)
• InChIKey: GEBRFVRPKBLDTR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.39
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 3312481) is 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)C(C#N)=Cc2cc(Br)ccc2OCCOc2ccc(C)cc2)cc1.

What is the InChIKey of 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The InChIKey is GEBRFVRPKBLDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O3/c1-18-3-8-23(9-4-18)29-26(30)21(17-28)15-20-16-22(27)7-12-25(20)32-14-13-31-24-10-5-19(2)6-11-24/h3-12,15-16H,13-14H2,1-2H3,(H,29,30).

What are the key properties of 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 491.39 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 3312481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).