N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide

C25H22BrCl2N3O4 — CID 19659742

About N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide

N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide (PubChem CID 19659742) has the molecular formula C25H22BrCl2N3O4 and a molecular weight of 579.28 g/mol. Its IUPAC name is N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide
• PubChem CID: 19659742
• Molecular Formula: C25H22BrCl2N3O4
• Molecular Weight: 579.28 g/mol
• Exact Mass: 577.02
• IUPAC Name: N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide
• SMILES: CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H22BrCl2N3O4/c1-3-34-22-11-17(10-20(26)23(22)35-14-16-5-7-18(27)8-6-16)13-29-31-25(33)24(32)30-19-9-4-15(2)21(28)12-19/h4-13H,3,14H2,1-2H3,(H,30,32)(H,31,33)/b29-13+
• InChIKey: DEJDYDUVHOENCK-VFLNYLIXSA-N
• XLogP: 6.13
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.28
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide?

The IUPAC name of N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide (CID 19659742) is N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide.

What is the SMILES notation for N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide?

The canonical SMILES for N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide is CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(Cl)cc1.

What is the InChIKey of N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide?

The InChIKey is DEJDYDUVHOENCK-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H22BrCl2N3O4/c1-3-34-22-11-17(10-20(26)23(22)35-14-16-5-7-18(27)8-6-16)13-29-31-25(33)24(32)30-19-9-4-15(2)21(28)12-19/h4-13H,3,14H2,1-2H3,(H,30,32)(H,31,33)/b29-13+.

What are the key properties of N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide?

N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide has a molecular weight of 579.28 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide is sourced from PubChem (CID 19659742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).