(2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C27H22N4O6 — CID 19157201

About (2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19157201) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: (2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
• PubChem CID: 19157201
• Molecular Formula: C27H22N4O6
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.15
• IUPAC Name: (2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
• SMILES: Cc1ccc2cccc(OC(=O)c3oc4c(c3C)/C(=N/NC(=O)c3cccc([N+](=O)[O-])c3)CCC4)c2n1
• InChI: InChI=1S/C27H22N4O6/c1-15-12-13-17-6-4-11-22(24(17)28-15)37-27(33)25-16(2)23-20(9-5-10-21(23)36-25)29-30-26(32)18-7-3-8-19(14-18)31(34)35/h3-4,6-8,11-14H,5,9-10H2,1-2H3,(H,30,32)/b29-20+
• InChIKey: IDXIWIGWINBMME-ZTKZIYFRSA-N
• XLogP: 5.04
• TPSA: 136.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The IUPAC name of (2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19157201) is (2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

What is the SMILES notation for (2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The canonical SMILES for (2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1ccc2cccc(OC(=O)c3oc4c(c3C)/C(=N/NC(=O)c3cccc([N+](=O)[O-])c3)CCC4)c2n1.

What is the InChIKey of (2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The InChIKey is IDXIWIGWINBMME-ZTKZIYFRSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-15-12-13-17-6-4-11-22(24(17)28-15)37-27(33)25-16(2)23-20(9-5-10-21(23)36-25)29-30-26(32)18-7-3-8-19(14-18)31(34)35/h3-4,6-8,11-14H,5,9-10H2,1-2H3,(H,30,32)/b29-20+.

What are the key properties of (2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

(2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19157201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).