N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide

C24H21BrCl2N2O4 — CID 126328663

About N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide

N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (PubChem CID 126328663) has the molecular formula C24H21BrCl2N2O4 and a molecular weight of 552.25 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
• PubChem CID: 126328663
• Molecular Formula: C24H21BrCl2N2O4
• Molecular Weight: 552.25 g/mol
• Exact Mass: 550.01
• IUPAC Name: N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
• SMILES: CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1OC
• InChI: InChI=1S/C24H21BrCl2N2O4/c1-3-32-22-8-5-15(11-23(22)31-2)24(30)29-28-13-17-10-18(25)6-9-21(17)33-14-16-4-7-19(26)12-20(16)27/h4-13H,3,14H2,1-2H3,(H,29,30)/b28-13+
• InChIKey: KFJYIMOZWJCZDD-XODNFHPESA-N
• XLogP: 6.51
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.25
LogP ≤ 5	6.51
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)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?

The IUPAC name of N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (CID 126328663) is N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.

What is the SMILES notation for N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?

The canonical SMILES for N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1OC.

What is the InChIKey of N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?

The InChIKey is KFJYIMOZWJCZDD-XODNFHPESA-N. The full InChI is InChI=1S/C24H21BrCl2N2O4/c1-3-32-22-8-5-15(11-23(22)31-2)24(30)29-28-13-17-10-18(25)6-9-21(17)33-14-16-4-7-19(26)12-20(16)27/h4-13H,3,14H2,1-2H3,(H,29,30)/b28-13+.

What are the key properties of N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?

N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide has a molecular weight of 552.25 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is sourced from PubChem (CID 126328663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).