[4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C29H22N4O4 — CID 19158516

About [4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate

[4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19158516) has the molecular formula C29H22N4O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
• PubChem CID: 19158516
• Molecular Formula: C29H22N4O4
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.16
• IUPAC Name: [4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
• SMILES: Cc1c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)oc2c1/C(=N/NC(=O)c1cccnc1)CCC2
• InChI: InChI=1S/C29H22N4O4/c1-18-26-24(32-33-28(34)22-4-3-15-31-17-22)5-2-6-25(26)37-27(18)29(35)36-23-13-11-21(12-14-23)20-9-7-19(16-30)8-10-20/h3-4,7-15,17H,2,5-6H2,1H3,(H,33,34)/b32-24+
• InChIKey: WVMKERACAGPPHO-FEZSWGLMSA-N
• XLogP: 5.21
• TPSA: 117.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 [4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The IUPAC name of [4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19158516) is [4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

What is the SMILES notation for [4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The canonical SMILES for [4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)oc2c1/C(=N/NC(=O)c1cccnc1)CCC2.

What is the InChIKey of [4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The InChIKey is WVMKERACAGPPHO-FEZSWGLMSA-N. The full InChI is InChI=1S/C29H22N4O4/c1-18-26-24(32-33-28(34)22-4-3-15-31-17-22)5-2-6-25(26)37-27(18)29(35)36-23-13-11-21(12-14-23)20-9-7-19(16-30)8-10-20/h3-4,7-15,17H,2,5-6H2,1H3,(H,33,34)/b32-24+.

What are the key properties of [4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

[4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 490.52 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19158516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).