N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C23H18BrFN4O5 — CID 126375829

About N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 126375829) has the molecular formula C23H18BrFN4O5 and a molecular weight of 529.32 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• PubChem CID: 126375829
• Molecular Formula: C23H18BrFN4O5
• Molecular Weight: 529.32 g/mol
• Exact Mass: 528.04
• IUPAC Name: N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• SMILES: O=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1
• InChI: InChI=1S/C23H18BrFN4O5/c24-19-11-15(13-26-28-22(30)12-16-3-1-2-4-20(16)29(32)33)5-10-21(19)34-14-23(31)27-18-8-6-17(25)7-9-18/h1-11,13H,12,14H2,(H,27,31)(H,28,30)/b26-13+
• InChIKey: DTRIRMRNEMNYPD-LGJNPRDNSA-N
• XLogP: 4.21
• TPSA: 122.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.32
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The IUPAC name of N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 126375829) is N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The canonical SMILES for N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1.

What is the InChIKey of N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The InChIKey is DTRIRMRNEMNYPD-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H18BrFN4O5/c24-19-11-15(13-26-28-22(30)12-16-3-1-2-4-20(16)29(32)33)5-10-21(19)34-14-23(31)27-18-8-6-17(25)7-9-18/h1-11,13H,12,14H2,(H,27,31)(H,28,30)/b26-13+.

What are the key properties of N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 529.32 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 126375829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).