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

C23H16BrFN2O4 — CID 3894704

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

3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3894704) has the molecular formula C23H16BrFN2O4 and a molecular weight of 483.29 g/mol. Its IUPAC name is 3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
• PubChem CID: 3894704
• Molecular Formula: C23H16BrFN2O4
• Molecular Weight: 483.29 g/mol
• Exact Mass: 482.03
• IUPAC Name: 3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2ccccc2F)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H16BrFN2O4/c1-30-22-12-16(9-17(13-26)19-7-2-3-8-21(19)25)11-20(24)23(22)31-14-15-5-4-6-18(10-15)27(28)29/h2-12H,14H2,1H3
• InChIKey: NSULVCHDUPERBP-UHFFFAOYSA-N
• XLogP: 6.15
• 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	483.29
LogP ≤ 5	6.15
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-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?

The IUPAC name of 3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 3894704) is 3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile.

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

The canonical SMILES for 3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2ccccc2F)cc(Br)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is NSULVCHDUPERBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN2O4/c1-30-22-12-16(9-17(13-26)19-7-2-3-8-21(19)25)11-20(24)23(22)31-14-15-5-4-6-18(10-15)27(28)29/h2-12H,14H2,1H3.

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

3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 483.29 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3894704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).