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

C24H24N4O4 — CID 18835300

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

(4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835300) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
• PubChem CID: 18835300
• Molecular Formula: C24H24N4O4
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.18
• IUPAC Name: (4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccccc2[N+](=O)[O-])oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2
• InChI: InChI=1S/C24H24N4O4/c1-15-21-18(27-26-16-9-5-4-6-10-16)13-24(2,3)14-20(21)32-22(15)23(29)25-17-11-7-8-12-19(17)28(30)31/h4-12,26H,13-14H2,1-3H3,(H,25,29)/b27-18-
• InChIKey: ILLVJJDHERAXRM-IMRQLAEWSA-N
• XLogP: 5.54
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
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 (4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide?

The IUPAC name of (4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835300) is (4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccc2[N+](=O)[O-])oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2.

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

The InChIKey is ILLVJJDHERAXRM-IMRQLAEWSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-15-21-18(27-26-16-9-5-4-6-10-16)13-24(2,3)14-20(21)32-22(15)23(29)25-17-11-7-8-12-19(17)28(30)31/h4-12,26H,13-14H2,1-3H3,(H,25,29)/b27-18-.

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

(4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).