(Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide

C25H19Br2N3O4 — CID 126236686

About (Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126236686) has the molecular formula C25H19Br2N3O4 and a molecular weight of 585.25 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126236686
• Molecular Formula: C25H19Br2N3O4
• Molecular Weight: 585.25 g/mol
• Exact Mass: 582.97
• IUPAC Name: (Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
• SMILES: C[C@@H](NC(=O)/C(C#N)=C\c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1)c1ccccc1
• InChI: InChI=1S/C25H19Br2N3O4/c1-16(19-7-3-2-4-8-19)29-25(31)20(14-28)10-18-12-22(26)24(23(27)13-18)34-15-17-6-5-9-21(11-17)30(32)33/h2-13,16H,15H2,1H3,(H,29,31)/b20-10-/t16-/m1/s1
• InChIKey: DUIJYUWZFHKBLX-HSGPEQJXSA-N
• XLogP: 6.48
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.25
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126236686) is (Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide is C[C@@H](NC(=O)/C(C#N)=C\c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1)c1ccccc1.

What is the InChIKey of (Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

The InChIKey is DUIJYUWZFHKBLX-HSGPEQJXSA-N. The full InChI is InChI=1S/C25H19Br2N3O4/c1-16(19-7-3-2-4-8-19)29-25(31)20(14-28)10-18-12-22(26)24(23(27)13-18)34-15-17-6-5-9-21(11-17)30(32)33/h2-13,16H,15H2,1H3,(H,29,31)/b20-10-/t16-/m1/s1.

What are the key properties of (Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

(Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 585.25 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126236686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).