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

C22H24Br2ClN3O2 — CID 50861199

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

3,5-dibromo-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide (PubChem CID 50861199) has the molecular formula C22H24Br2ClN3O2 and a molecular weight of 557.71 g/mol. Its IUPAC name is 3,5-dibromo-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
• PubChem CID: 50861199
• Molecular Formula: C22H24Br2ClN3O2
• Molecular Weight: 557.71 g/mol
• Exact Mass: 554.99
• IUPAC Name: 3,5-dibromo-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
• SMILES: CCN1c2cc(Cl)c(/C=N\NC(=O)c3cc(Br)c(O)c(Br)c3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C22H24Br2ClN3O2/c1-5-28-19-9-18(25)14(6-15(19)12(2)10-22(28,3)4)11-26-27-21(30)13-7-16(23)20(29)17(24)8-13/h6-9,11-12,29H,5,10H2,1-4H3,(H,27,30)/b26-11-
• InChIKey: DDNNJQLWGNSAEH-RAWMCFOBSA-N
• XLogP: 6.45
• TPSA: 64.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	6.45
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-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide?

The IUPAC name of 3,5-dibromo-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide (CID 50861199) is 3,5-dibromo-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide.

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

The canonical SMILES for 3,5-dibromo-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide is CCN1c2cc(Cl)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-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide?

The InChIKey is DDNNJQLWGNSAEH-RAWMCFOBSA-N. The full InChI is InChI=1S/C22H24Br2ClN3O2/c1-5-28-19-9-18(25)14(6-15(19)12(2)10-22(28,3)4)11-26-27-21(30)13-7-16(23)20(29)17(24)8-13/h6-9,11-12,29H,5,10H2,1-4H3,(H,27,30)/b26-11-.

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

3,5-dibromo-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide has a molecular weight of 557.71 g/mol, XLogP of 6.45, 4 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-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 50861199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).