5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide

C24H24N4O4 — CID 50864702

About 5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide

5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 50864702) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 50864702
• Molecular Formula: C24H24N4O4
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.18
• IUPAC Name: 5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: CC1=CC(C)(C)N(C)c2cc(C)c(/C=N\NC(=O)c3cc4cc([N+](=O)[O-])ccc4o3)cc21
• InChI: InChI=1S/C24H24N4O4/c1-14-8-20-19(15(2)12-24(3,4)27(20)5)10-17(14)13-25-26-23(29)22-11-16-9-18(28(30)31)6-7-21(16)32-22/h6-13H,1-5H3,(H,26,29)/b25-13-
• InChIKey: MDGPHCMLTCRHAA-MXAYSNPKSA-N
• XLogP: 5.05
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 50864702) is 5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide is CC1=CC(C)(C)N(C)c2cc(C)c(/C=N\NC(=O)c3cc4cc([N+](=O)[O-])ccc4o3)cc21.

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

The InChIKey is MDGPHCMLTCRHAA-MXAYSNPKSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-14-8-20-19(15(2)12-24(3,4)27(20)5)10-17(14)13-25-26-23(29)22-11-16-9-18(28(30)31)6-7-21(16)32-22/h6-13H,1-5H3,(H,26,29)/b25-13-.

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

5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 50864702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).