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

C30H31N3O5 — CID 19163380

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

(4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19163380) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19163380
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: CCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)Cc2coc4c(C)c(C)ccc24)CCC3)cc1
• InChI: InChI=1S/C30H31N3O5/c1-5-36-22-12-10-21(11-13-22)31-30(35)29-19(4)27-24(7-6-8-25(27)38-29)32-33-26(34)15-20-16-37-28-18(3)17(2)9-14-23(20)28/h9-14,16H,5-8,15H2,1-4H3,(H,31,35)(H,33,34)/b32-24+
• InChIKey: KSVGZIWQBSMMFO-FEZSWGLMSA-N
• XLogP: 6.00
• TPSA: 106.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	6.00
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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19163380) is (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)Cc2coc4c(C)c(C)ccc24)CCC3)cc1.

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

The InChIKey is KSVGZIWQBSMMFO-FEZSWGLMSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-5-36-22-12-10-21(11-13-22)31-30(35)29-19(4)27-24(7-6-8-25(27)38-29)32-33-26(34)15-20-16-37-28-18(3)17(2)9-14-23(20)28/h9-14,16H,5-8,15H2,1-4H3,(H,31,35)(H,33,34)/b32-24+.

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

(4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 6.00, 7 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-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19163380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).