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

C24H18Br2N2O4 — CID 23791769

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

3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile (PubChem CID 23791769) has the molecular formula C24H18Br2N2O4 and a molecular weight of 558.23 g/mol. Its IUPAC name is 3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile
• PubChem CID: 23791769
• Molecular Formula: C24H18Br2N2O4
• Molecular Weight: 558.23 g/mol
• Exact Mass: 555.96
• IUPAC Name: 3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile
• SMILES: CCOc1cc(C=C(C#N)c2ccc(Br)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H18Br2N2O4/c1-2-31-23-13-17(11-19(14-27)18-5-7-20(25)8-6-18)12-22(26)24(23)32-15-16-3-9-21(10-4-16)28(29)30/h3-13H,2,15H2,1H3
• InChIKey: TVJMHHQEJNBIBG-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 85.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.23
LogP ≤ 5	7.16
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-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile?

The IUPAC name of 3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile (CID 23791769) is 3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile.

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

The canonical SMILES for 3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile is CCOc1cc(C=C(C#N)c2ccc(Br)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is TVJMHHQEJNBIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2N2O4/c1-2-31-23-13-17(11-19(14-27)18-5-7-20(25)8-6-18)12-22(26)24(23)32-15-16-3-9-21(10-4-16)28(29)30/h3-13H,2,15H2,1H3.

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

3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile has a molecular weight of 558.23 g/mol, XLogP of 7.16, 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-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 23791769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).