N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C22H16Cl2FN3O4 — CID 3317962

About N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 3317962) has the molecular formula C22H16Cl2FN3O4 and a molecular weight of 476.29 g/mol. Its IUPAC name is N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• PubChem CID: 3317962
• Molecular Formula: C22H16Cl2FN3O4
• Molecular Weight: 476.29 g/mol
• Exact Mass: 475.05
• IUPAC Name: N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• SMILES: O=C(Cc1ccccc1[N+](=O)[O-])NN=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1
• InChI: InChI=1S/C22H16Cl2FN3O4/c23-18-9-15(10-19(24)22(18)32-13-14-5-7-17(25)8-6-14)12-26-27-21(29)11-16-3-1-2-4-20(16)28(30)31/h1-10,12H,11,13H2,(H,27,29)
• InChIKey: IHUAOJNRAGFYOA-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.29
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The IUPAC name of N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 3317962) is N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

What is the SMILES notation for N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The canonical SMILES for N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])NN=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1.

What is the InChIKey of N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The InChIKey is IHUAOJNRAGFYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O4/c23-18-9-15(10-19(24)22(18)32-13-14-5-7-17(25)8-6-14)12-26-27-21(29)11-16-3-1-2-4-20(16)28(30)31/h1-10,12H,11,13H2,(H,27,29).

What are the key properties of N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 476.29 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3317962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).