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

C26H27N3O3 — CID 18835310

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

(4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835310) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
• PubChem CID: 18835310
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: (4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
• SMILES: CC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N\Nc2ccccc2)CC(C)(C)C3)cc1
• InChI: InChI=1S/C26H27N3O3/c1-16-23-21(29-28-20-8-6-5-7-9-20)14-26(3,4)15-22(23)32-24(16)25(31)27-19-12-10-18(11-13-19)17(2)30/h5-13,28H,14-15H2,1-4H3,(H,27,31)/b29-21-
• InChIKey: SXIZDBAEFUDYQQ-ANYBSYGZSA-N
• XLogP: 5.83
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835310) is (4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide is CC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N\Nc2ccccc2)CC(C)(C)C3)cc1.

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

The InChIKey is SXIZDBAEFUDYQQ-ANYBSYGZSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-16-23-21(29-28-20-8-6-5-7-9-20)14-26(3,4)15-22(23)32-24(16)25(31)27-19-12-10-18(11-13-19)17(2)30/h5-13,28H,14-15H2,1-4H3,(H,27,31)/b29-21-.

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

(4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).