3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide

C24H20BrCl2N3O4 — CID 126373687

About 3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide

3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126373687) has the molecular formula C24H20BrCl2N3O4 and a molecular weight of 565.25 g/mol. Its IUPAC name is 3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
• PubChem CID: 126373687
• Molecular Formula: C24H20BrCl2N3O4
• Molecular Weight: 565.25 g/mol
• Exact Mass: 563.00
• IUPAC Name: 3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2cccc(NC(C)=O)c2)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H20BrCl2N3O4/c1-14(31)29-19-5-3-4-16(10-19)24(32)30-28-12-15-8-20(25)23(22(9-15)33-2)34-13-17-6-7-18(26)11-21(17)27/h3-12H,13H2,1-2H3,(H,29,31)(H,30,32)/b28-12-
• InChIKey: YWDKDVFPUJPMQP-NVJOKUIPSA-N
• XLogP: 6.07
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.25
LogP ≤ 5	6.07
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 3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?

The IUPAC name of 3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide (CID 126373687) is 3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide.

What is the SMILES notation for 3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?

The canonical SMILES for 3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2cccc(NC(C)=O)c2)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?

The InChIKey is YWDKDVFPUJPMQP-NVJOKUIPSA-N. The full InChI is InChI=1S/C24H20BrCl2N3O4/c1-14(31)29-19-5-3-4-16(10-19)24(32)30-28-12-15-8-20(25)23(22(9-15)33-2)34-13-17-6-7-18(26)11-21(17)27/h3-12H,13H2,1-2H3,(H,29,31)(H,30,32)/b28-12-.

What are the key properties of 3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide?

3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 565.25 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126373687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).