3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

C25H24BrN3O5 — CID 171333283

About 3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (PubChem CID 171333283) has the molecular formula C25H24BrN3O5 and a molecular weight of 526.39 g/mol. Its IUPAC name is 3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
• PubChem CID: 171333283
• Molecular Formula: C25H24BrN3O5
• Molecular Weight: 526.39 g/mol
• Exact Mass: 525.09
• IUPAC Name: 3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2cc(C)on2)cc(Br)c1OCCOc1ccccc1C
• InChI: InChI=1S/C25H24BrN3O5/c1-4-31-22-14-18(12-19(15-27)25(30)28-23-11-17(3)34-29-23)13-20(26)24(22)33-10-9-32-21-8-6-5-7-16(21)2/h5-8,11-14H,4,9-10H2,1-3H3,(H,28,29,30)
• InChIKey: WKLDBGVQXUVBES-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 106.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.39
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?

The IUPAC name of 3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (CID 171333283) is 3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.

What is the SMILES notation for 3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?

The canonical SMILES for 3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2cc(C)on2)cc(Br)c1OCCOc1ccccc1C.

What is the InChIKey of 3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?

The InChIKey is WKLDBGVQXUVBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O5/c1-4-31-22-14-18(12-19(15-27)25(30)28-23-11-17(3)34-29-23)13-20(26)24(22)33-10-9-32-21-8-6-5-7-16(21)2/h5-8,11-14H,4,9-10H2,1-3H3,(H,28,29,30).

What are the key properties of 3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?

3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide has a molecular weight of 526.39 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is sourced from PubChem (CID 171333283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).