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

C23H16BrFN2O4 — CID 124549187

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

(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 124549187) has the molecular formula C23H16BrFN2O4 and a molecular weight of 483.29 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
• PubChem CID: 124549187
• Molecular Formula: C23H16BrFN2O4
• Molecular Weight: 483.29 g/mol
• Exact Mass: 482.03
• IUPAC Name: (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C23H16BrFN2O4/c1-30-22-11-15(9-18(13-26)16-6-4-7-19(12-16)27(28)29)10-20(24)23(22)31-14-17-5-2-3-8-21(17)25/h2-12H,14H2,1H3/b18-9-
• InChIKey: SSMXHZFVVLRBEN-NVMNQCDNSA-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 (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 124549187) is (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1F.

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

The InChIKey is SSMXHZFVVLRBEN-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H16BrFN2O4/c1-30-22-11-15(9-18(13-26)16-6-4-7-19(12-16)27(28)29)10-20(24)23(22)31-14-17-5-2-3-8-21(17)25/h2-12H,14H2,1H3/b18-9-.

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

(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)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 (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 124549187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).