3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile

C25H21BrN2O4 — CID 4202724

About 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile

3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 4202724) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
• PubChem CID: 4202724
• Molecular Formula: C25H21BrN2O4
• Molecular Weight: 493.36 g/mol
• Exact Mass: 492.07
• IUPAC Name: 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
• SMILES: CCOc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C25H21BrN2O4/c1-3-31-24-13-19(11-21(15-27)20-5-4-6-22(14-20)28(29)30)12-23(26)25(24)32-16-18-9-7-17(2)8-10-18/h4-14H,3,16H2,1-2H3
• InChIKey: WUTOQOOEYWVNKF-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 85.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.36
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

The IUPAC name of 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 4202724) is 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

What is the SMILES notation for 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

The canonical SMILES for 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile is CCOc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccc(C)cc1.

What is the InChIKey of 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

The InChIKey is WUTOQOOEYWVNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-3-31-24-13-19(11-21(15-27)20-5-4-6-22(14-20)28(29)30)12-23(26)25(24)32-16-18-9-7-17(2)8-10-18/h4-14H,3,16H2,1-2H3.

What are the key properties of 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 493.36 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4202724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).