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

C23H16BrFN2O4 — CID 2222184

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

(Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 2222184) has the molecular formula C23H16BrFN2O4 and a molecular weight of 483.29 g/mol. Its IUPAC name is (Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile
• PubChem CID: 2222184
• Molecular Formula: C23H16BrFN2O4
• Molecular Weight: 483.29 g/mol
• Exact Mass: 482.03
• IUPAC Name: (Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)c2ccc(F)cc2)c(Br)cc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H16BrFN2O4/c1-30-22-11-17(10-18(13-26)16-5-7-19(25)8-6-16)21(24)12-23(22)31-14-15-3-2-4-20(9-15)27(28)29/h2-12H,14H2,1H3/b18-10+
• InChIKey: PMULBCQYWCYDOD-VCHYOVAHSA-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 (Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile (CID 2222184) is (Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2ccc(F)cc2)c(Br)cc1OCc1cccc([N+](=O)[O-])c1.

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

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

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

(Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-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 (Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2222184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).