4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C22H15Br2Cl2N3O3 — CID 126262697

About 4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126262697) has the molecular formula C22H15Br2Cl2N3O3 and a molecular weight of 600.09 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126262697
• Molecular Formula: C22H15Br2Cl2N3O3
• Molecular Weight: 600.09 g/mol
• Exact Mass: 596.89
• IUPAC Name: 4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: O=C(COc1c(Br)cc(Br)cc1/C=N/NC(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl
• InChI: InChI=1S/C22H15Br2Cl2N3O3/c23-15-9-14(11-27-29-22(31)13-5-7-16(25)8-6-13)21(17(24)10-15)32-12-20(30)28-19-4-2-1-3-18(19)26/h1-11H,12H2,(H,28,30)(H,29,31)/b27-11+
• InChIKey: LTDWPAUHIRKSHS-LUOAPIJWSA-N
• XLogP: 6.30
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.09
LogP ≤ 5	6.30
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-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126262697) is 4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is O=C(COc1c(Br)cc(Br)cc1/C=N/NC(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl.

What is the InChIKey of 4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is LTDWPAUHIRKSHS-LUOAPIJWSA-N. The full InChI is InChI=1S/C22H15Br2Cl2N3O3/c23-15-9-14(11-27-29-22(31)13-5-7-16(25)8-6-13)21(17(24)10-15)32-12-20(30)28-19-4-2-1-3-18(19)26/h1-11H,12H2,(H,28,30)(H,29,31)/b27-11+.

What are the key properties of 4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 600.09 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(E)-[3,5-dibromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126262697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).