(4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C29H29N3O5 — CID 19163369

About (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19163369) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19163369
• Molecular Formula: C29H29N3O5
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.21
• IUPAC Name: (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: COc1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)Cc1coc3c(C)c(C)ccc13)CCC2
• InChI: InChI=1S/C29H29N3O5/c1-16-12-13-20-19(15-36-27(20)17(16)2)14-25(33)32-31-22-9-7-11-24-26(22)18(3)28(37-24)29(34)30-21-8-5-6-10-23(21)35-4/h5-6,8,10,12-13,15H,7,9,11,14H2,1-4H3,(H,30,34)(H,32,33)/b31-22+
• InChIKey: OGNVQGOHEMCSDP-DFKUXCBWSA-N
• XLogP: 5.61
• TPSA: 106.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19163369) is (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

What is the SMILES notation for (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The canonical SMILES for (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)Cc1coc3c(C)c(C)ccc13)CCC2.

What is the InChIKey of (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The InChIKey is OGNVQGOHEMCSDP-DFKUXCBWSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-16-12-13-20-19(15-36-27(20)17(16)2)14-25(33)32-31-22-9-7-11-24-26(22)18(3)28(37-24)29(34)30-21-8-5-6-10-23(21)35-4/h5-6,8,10,12-13,15H,7,9,11,14H2,1-4H3,(H,30,34)(H,32,33)/b31-22+.

What are the key properties of (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

(4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19163369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).