(E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C25H19Br2FN2O3 — CID 6296307

About (E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 6296307) has the molecular formula C25H19Br2FN2O3 and a molecular weight of 574.24 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
• PubChem CID: 6296307
• Molecular Formula: C25H19Br2FN2O3
• Molecular Weight: 574.24 g/mol
• Exact Mass: 571.97
• IUPAC Name: (E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
• SMILES: COc1ccc(CNC(=O)/C(C#N)=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)cc1
• InChI: InChI=1S/C25H19Br2FN2O3/c1-32-21-8-4-16(5-9-21)14-30-25(31)19(13-29)10-18-11-22(26)24(23(27)12-18)33-15-17-2-6-20(28)7-3-17/h2-12H,14-15H2,1H3,(H,30,31)/b19-10+
• InChIKey: HRCWYWMTQPMJDE-VXLYETTFSA-N
• XLogP: 6.16
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.24
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 6296307) is (E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)cc1.

What is the InChIKey of (E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?

The InChIKey is HRCWYWMTQPMJDE-VXLYETTFSA-N. The full InChI is InChI=1S/C25H19Br2FN2O3/c1-32-21-8-4-16(5-9-21)14-30-25(31)19(13-29)10-18-11-22(26)24(23(27)12-18)33-15-17-2-6-20(28)7-3-17/h2-12H,14-15H2,1H3,(H,30,31)/b19-10+.

What are the key properties of (E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?

(E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 574.24 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 6296307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).