3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide

C23H24Br2FN3O2 — CID 50869480

About 3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide

3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide (PubChem CID 50869480) has the molecular formula C23H24Br2FN3O2 and a molecular weight of 553.27 g/mol. Its IUPAC name is 3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
• PubChem CID: 50869480
• Molecular Formula: C23H24Br2FN3O2
• Molecular Weight: 553.27 g/mol
• Exact Mass: 551.02
• IUPAC Name: 3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
• SMILES: CCCN1c2cc(F)c(/C=N\NC(=O)c3cc(Br)c(O)c(Br)c3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C23H24Br2FN3O2/c1-5-6-29-20-10-19(26)15(7-16(20)13(2)11-23(29,3)4)12-27-28-22(31)14-8-17(24)21(30)18(25)9-14/h7-12,30H,5-6H2,1-4H3,(H,28,31)/b27-12-
• InChIKey: AHNAYVYOFIQNET-PPDIBHTLSA-N
• XLogP: 6.23
• TPSA: 64.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.27
LogP ≤ 5	6.23
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 3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide?

The IUPAC name of 3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide (CID 50869480) is 3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide.

What is the SMILES notation for 3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide?

The canonical SMILES for 3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide is CCCN1c2cc(F)c(/C=N\NC(=O)c3cc(Br)c(O)c(Br)c3)cc2C(C)=CC1(C)C.

What is the InChIKey of 3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide?

The InChIKey is AHNAYVYOFIQNET-PPDIBHTLSA-N. The full InChI is InChI=1S/C23H24Br2FN3O2/c1-5-6-29-20-10-19(26)15(7-16(20)13(2)11-23(29,3)4)12-27-28-22(31)14-8-17(24)21(30)18(25)9-14/h7-12,30H,5-6H2,1-4H3,(H,28,31)/b27-12-.

What are the key properties of 3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide?

3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide has a molecular weight of 553.27 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 50869480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).