4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C22H16Br2FN3O3 — CID 126366130

About 4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126366130) has the molecular formula C22H16Br2FN3O3 and a molecular weight of 549.19 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126366130
• Molecular Formula: C22H16Br2FN3O3
• Molecular Weight: 549.19 g/mol
• Exact Mass: 546.95
• IUPAC Name: 4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: O=C(COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Br)Nc1ccc(F)cc1
• InChI: InChI=1S/C22H16Br2FN3O3/c23-16-4-2-15(3-5-16)22(30)28-26-12-14-1-10-20(19(24)11-14)31-13-21(29)27-18-8-6-17(25)7-9-18/h1-12H,13H2,(H,27,29)(H,28,30)/b26-12+
• InChIKey: AAPPOYOOLYDSLU-RPPGKUMJSA-N
• XLogP: 5.13
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.19
LogP ≤ 5	5.13
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-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126366130) is 4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is O=C(COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Br)Nc1ccc(F)cc1.

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

The InChIKey is AAPPOYOOLYDSLU-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H16Br2FN3O3/c23-16-4-2-15(3-5-16)22(30)28-26-12-14-1-10-20(19(24)11-14)31-13-21(29)27-18-8-6-17(25)7-9-18/h1-12H,13H2,(H,27,29)(H,28,30)/b26-12+.

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

4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 549.19 g/mol, XLogP of 5.13, 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-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126366130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).