N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide

C25H21BrCl2FN3O4 — CID 5217913

About N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide

N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide (PubChem CID 5217913) has the molecular formula C25H21BrCl2FN3O4 and a molecular weight of 597.27 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide
• PubChem CID: 5217913
• Molecular Formula: C25H21BrCl2FN3O4
• Molecular Weight: 597.27 g/mol
• Exact Mass: 595.01
• IUPAC Name: N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide
• SMILES: COc1cc(C=NNC(=O)CCC(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H21BrCl2FN3O4/c1-35-22-11-15(10-20(26)25(22)36-14-16-2-3-17(27)12-21(16)28)13-30-32-24(34)9-8-23(33)31-19-6-4-18(29)5-7-19/h2-7,10-13H,8-9,14H2,1H3,(H,31,33)(H,32,34)
• InChIKey: YLZHDDPZRFIPGD-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.27
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
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'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide?

The IUPAC name of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide (CID 5217913) is N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide.

What is the SMILES notation for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide?

The canonical SMILES for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide?

The InChIKey is YLZHDDPZRFIPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrCl2FN3O4/c1-35-22-11-15(10-20(26)25(22)36-14-16-2-3-17(27)12-21(16)28)13-30-32-24(34)9-8-23(33)31-19-6-4-18(29)5-7-19/h2-7,10-13H,8-9,14H2,1H3,(H,31,33)(H,32,34).

What are the key properties of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide?

N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide has a molecular weight of 597.27 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 5217913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).