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

C26H27Br2N3O2 — CID 50868732

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

5,7-dibromo-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 50868732) has the molecular formula C26H27Br2N3O2 and a molecular weight of 573.33 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 50868732
• Molecular Formula: C26H27Br2N3O2
• Molecular Weight: 573.33 g/mol
• Exact Mass: 571.05
• IUPAC Name: 5,7-dibromo-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: CCCN1c2cc(C)c(/C=N\NC(=O)c3cc4cc(Br)cc(Br)c4o3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C26H27Br2N3O2/c1-6-7-31-22-8-15(2)18(10-20(22)16(3)13-26(31,4)5)14-29-30-25(32)23-11-17-9-19(27)12-21(28)24(17)33-23/h8-14H,6-7H2,1-5H3,(H,30,32)/b29-14-
• InChIKey: PXLLBHYWFGCBGC-NUJZUDFISA-N
• XLogP: 7.44
• 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	573.33
LogP ≤ 5	7.44
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)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 50868732) is 5,7-dibromo-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5,7-dibromo-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide is CCCN1c2cc(C)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)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is PXLLBHYWFGCBGC-NUJZUDFISA-N. The full InChI is InChI=1S/C26H27Br2N3O2/c1-6-7-31-22-8-15(2)18(10-20(22)16(3)13-26(31,4)5)14-29-30-25(32)23-11-17-9-19(27)12-21(28)24(17)33-23/h8-14H,6-7H2,1-5H3,(H,30,32)/b29-14-.

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

5,7-dibromo-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 573.33 g/mol, XLogP of 7.44, 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)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 50868732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).