(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C23H16Br2N2O3 — CID 126051431

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

(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126051431) has the molecular formula C23H16Br2N2O3 and a molecular weight of 528.20 g/mol. Its IUPAC name is (Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• PubChem CID: 126051431
• Molecular Formula: C23H16Br2N2O3
• Molecular Weight: 528.20 g/mol
• Exact Mass: 525.95
• IUPAC Name: (Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• SMILES: Cc1ccc(COc2c(Br)cc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)cc2Br)cc1
• InChI: InChI=1S/C23H16Br2N2O3/c1-15-2-4-16(5-3-15)14-30-23-21(24)11-17(12-22(23)25)10-19(13-26)18-6-8-20(9-7-18)27(28)29/h2-12H,14H2,1H3/b19-10+
• InChIKey: XHEYJCQBVUMKDH-VXLYETTFSA-N
• XLogP: 7.07
• TPSA: 76.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.20
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126051431) is (Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is Cc1ccc(COc2c(Br)cc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)cc2Br)cc1.

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

The InChIKey is XHEYJCQBVUMKDH-VXLYETTFSA-N. The full InChI is InChI=1S/C23H16Br2N2O3/c1-15-2-4-16(5-3-15)14-30-23-21(24)11-17(12-22(23)25)10-19(13-26)18-6-8-20(9-7-18)27(28)29/h2-12H,14H2,1H3/b19-10+.

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

(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 528.20 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126051431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).