N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

C25H24BrFN2O4 — CID 126331879

About N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126331879) has the molecular formula C25H24BrFN2O4 and a molecular weight of 515.38 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
• PubChem CID: 126331879
• Molecular Formula: C25H24BrFN2O4
• Molecular Weight: 515.38 g/mol
• Exact Mass: 514.09
• IUPAC Name: N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
• SMILES: CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)cc1OCC
• InChI: InChI=1S/C25H24BrFN2O4/c1-3-31-23-12-8-19(14-24(23)32-4-2)25(30)29-28-15-18-7-11-22(21(26)13-18)33-16-17-5-9-20(27)10-6-17/h5-15H,3-4,16H2,1-2H3,(H,29,30)/b28-15+
• InChIKey: AGYZOUGACPAWMF-RWPZCVJISA-N
• XLogP: 5.73
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.38
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (CID 126331879) is N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.

What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?

The canonical SMILES for N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)cc1OCC.

What is the InChIKey of N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?

The InChIKey is AGYZOUGACPAWMF-RWPZCVJISA-N. The full InChI is InChI=1S/C25H24BrFN2O4/c1-3-31-23-12-8-19(14-24(23)32-4-2)25(30)29-28-15-18-7-11-22(21(26)13-18)33-16-17-5-9-20(27)10-6-17/h5-15H,3-4,16H2,1-2H3,(H,29,30)/b28-15+.

What are the key properties of N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?

N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 515.38 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126331879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).