N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide

C22H13BrCl2FN3O2 — CID 3351476

About N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide (PubChem CID 3351476) has the molecular formula C22H13BrCl2FN3O2 and a molecular weight of 521.17 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
• PubChem CID: 3351476
• Molecular Formula: C22H13BrCl2FN3O2
• Molecular Weight: 521.17 g/mol
• Exact Mass: 518.96
• IUPAC Name: N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
• SMILES: N#Cc1ccc(C(=O)NN=Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c(F)c1
• InChI: InChI=1S/C22H13BrCl2FN3O2/c23-16-3-6-21(31-12-14-2-4-17(24)9-19(14)25)15(8-16)11-28-29-22(30)18-5-1-13(10-27)7-20(18)26/h1-9,11H,12H2,(H,29,30)
• InChIKey: AOBLBOITLRYUEB-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 74.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.17
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide?

The IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide (CID 3351476) is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide.

What is the SMILES notation for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide?

The canonical SMILES for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide is N#Cc1ccc(C(=O)NN=Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c(F)c1.

What is the InChIKey of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide?

The InChIKey is AOBLBOITLRYUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrCl2FN3O2/c23-16-3-6-21(31-12-14-2-4-17(24)9-19(14)25)15(8-16)11-28-29-22(30)18-5-1-13(10-27)7-20(18)26/h1-9,11H,12H2,(H,29,30).

What are the key properties of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide?

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide has a molecular weight of 521.17 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide is sourced from PubChem (CID 3351476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).