4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C24H20BrCl2N3O3 — CID 126260102

About 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126260102) has the molecular formula C24H20BrCl2N3O3 and a molecular weight of 549.25 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126260102
• Molecular Formula: C24H20BrCl2N3O3
• Molecular Weight: 549.25 g/mol
• Exact Mass: 547.01
• IUPAC Name: 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: Cc1cccc(NC(=O)COc2c(Cl)cc(/C=N/NC(=O)c3ccc(Br)cc3)cc2Cl)c1C
• InChI: InChI=1S/C24H20BrCl2N3O3/c1-14-4-3-5-21(15(14)2)29-22(31)13-33-23-19(26)10-16(11-20(23)27)12-28-30-24(32)17-6-8-18(25)9-7-17/h3-12H,13H2,1-2H3,(H,29,31)(H,30,32)/b28-12+
• InChIKey: VZNBEXDNKSVADA-KVSWJAHQSA-N
• XLogP: 6.15
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.25
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126260102) is 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1cccc(NC(=O)COc2c(Cl)cc(/C=N/NC(=O)c3ccc(Br)cc3)cc2Cl)c1C.

What is the InChIKey of 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is VZNBEXDNKSVADA-KVSWJAHQSA-N. The full InChI is InChI=1S/C24H20BrCl2N3O3/c1-14-4-3-5-21(15(14)2)29-22(31)13-33-23-19(26)10-16(11-20(23)27)12-28-30-24(32)17-6-8-18(25)9-7-17/h3-12H,13H2,1-2H3,(H,29,31)(H,30,32)/b28-12+.

What are the key properties of 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 549.25 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126260102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).