(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide

C24H24IN3O2 — CID 18835306

About (4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide

(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835306) has the molecular formula C24H24IN3O2 and a molecular weight of 513.38 g/mol. Its IUPAC name is (4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
• PubChem CID: 18835306
• Molecular Formula: C24H24IN3O2
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.09
• IUPAC Name: (4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(I)cc2)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2
• InChI: InChI=1S/C24H24IN3O2/c1-15-21-19(28-27-18-7-5-4-6-8-18)13-24(2,3)14-20(21)30-22(15)23(29)26-17-11-9-16(25)10-12-17/h4-12,27H,13-14H2,1-3H3,(H,26,29)/b28-19-
• InChIKey: WXVQERFNPAOSOL-USHMODERSA-N
• XLogP: 6.23
• TPSA: 66.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide?

The IUPAC name of (4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835306) is (4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide.

What is the SMILES notation for (4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide?

The canonical SMILES for (4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(I)cc2)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2.

What is the InChIKey of (4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide?

The InChIKey is WXVQERFNPAOSOL-USHMODERSA-N. The full InChI is InChI=1S/C24H24IN3O2/c1-15-21-19(28-27-18-7-5-4-6-8-18)13-24(2,3)14-20(21)30-22(15)23(29)26-17-11-9-16(25)10-12-17/h4-12,27H,13-14H2,1-3H3,(H,26,29)/b28-19-.

What are the key properties of (4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide?

(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 513.38 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).