(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile

C26H24BrNO3 — CID 7129664

About (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile

(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile (PubChem CID 7129664) has the molecular formula C26H24BrNO3 and a molecular weight of 478.39 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile
• PubChem CID: 7129664
• Molecular Formula: C26H24BrNO3
• Molecular Weight: 478.39 g/mol
• Exact Mass: 477.09
• IUPAC Name: (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile
• SMILES: CCOc1cc(/C=C(/C#N)c2ccccc2)cc(Br)c1OCCOc1ccc(C)cc1
• InChI: InChI=1S/C26H24BrNO3/c1-3-29-25-17-20(15-22(18-28)21-7-5-4-6-8-21)16-24(27)26(25)31-14-13-30-23-11-9-19(2)10-12-23/h4-12,15-17H,3,13-14H2,1-2H3/b22-15-
• InChIKey: PVIIWSDDXOJNKF-JCMHNJIXSA-N
• XLogP: 6.68
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.39
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile?

The IUPAC name of (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile (CID 7129664) is (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile?

The canonical SMILES for (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccccc2)cc(Br)c1OCCOc1ccc(C)cc1.

What is the InChIKey of (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile?

The InChIKey is PVIIWSDDXOJNKF-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H24BrNO3/c1-3-29-25-17-20(15-22(18-28)21-7-5-4-6-8-21)16-24(27)26(25)31-14-13-30-23-11-9-19(2)10-12-23/h4-12,15-17H,3,13-14H2,1-2H3/b22-15-.

What are the key properties of (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile?

(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 478.39 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 7129664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).