5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide

C25H24Br2ClN3O2 — CID 50868838

About 5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 50868838) has the molecular formula C25H24Br2ClN3O2 and a molecular weight of 593.75 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 50868838
• Molecular Formula: C25H24Br2ClN3O2
• Molecular Weight: 593.75 g/mol
• Exact Mass: 590.99
• IUPAC Name: 5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: CCCN1c2cc(Cl)c(/C=N\NC(=O)c3cc4cc(Br)cc(Br)c4o3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C25H24Br2ClN3O2/c1-5-6-31-21-11-20(28)16(8-18(21)14(2)12-25(31,3)4)13-29-30-24(32)22-9-15-7-17(26)10-19(27)23(15)33-22/h7-13H,5-6H2,1-4H3,(H,30,32)/b29-13-
• InChIKey: AXJMMCSEGYQJEE-DBFSUHOCSA-N
• XLogP: 7.79
• TPSA: 57.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
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 5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 50868838) is 5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide is CCCN1c2cc(Cl)c(/C=N\NC(=O)c3cc4cc(Br)cc(Br)c4o3)cc2C(C)=CC1(C)C.

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

The InChIKey is AXJMMCSEGYQJEE-DBFSUHOCSA-N. The full InChI is InChI=1S/C25H24Br2ClN3O2/c1-5-6-31-21-11-20(28)16(8-18(21)14(2)12-25(31,3)4)13-29-30-24(32)22-9-15-7-17(26)10-19(27)23(15)33-22/h7-13H,5-6H2,1-4H3,(H,30,32)/b29-13-.

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

5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 593.75 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 50868838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).