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

C24H19BrN2O4 — CID 3910692

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

3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 3910692) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is 3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
• PubChem CID: 3910692
• Molecular Formula: C24H19BrN2O4
• Molecular Weight: 479.33 g/mol
• Exact Mass: 478.05
• IUPAC Name: 3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1ccc(C)cc1
• InChI: InChI=1S/C24H19BrN2O4/c1-16-6-8-17(9-7-16)15-31-24-13-22(25)19(12-23(24)30-2)10-20(14-26)18-4-3-5-21(11-18)27(28)29/h3-13H,15H2,1-2H3
• InChIKey: CTDAZDQZFIECGJ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 85.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.33
LogP ≤ 5	6.32
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-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

The IUPAC name of 3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 3910692) is 3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

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

The canonical SMILES for 3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1ccc(C)cc1.

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

The InChIKey is CTDAZDQZFIECGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-16-6-8-17(9-7-16)15-31-24-13-22(25)19(12-23(24)30-2)10-20(14-26)18-4-3-5-21(11-18)27(28)29/h3-13H,15H2,1-2H3.

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

3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 479.33 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 3910692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).