(4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C30H26ClN3O3 — CID 19159846

About (4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19159846) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is (4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19159846
• Molecular Formula: C30H26ClN3O3
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.17
• IUPAC Name: (4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2cccc(Cl)c2)oc2c1/C(=N/NC(=O)C(c1ccccc1)c1ccccc1)CCC2
• InChI: InChI=1S/C30H26ClN3O3/c1-19-26-24(16-9-17-25(26)37-28(19)30(36)32-23-15-8-14-22(31)18-23)33-34-29(35)27(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-15,18,27H,9,16-17H2,1H3,(H,32,36)(H,34,35)/b33-24+
• InChIKey: KJUUEZCBUSYISB-IWBSIUBASA-N
• XLogP: 6.48
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19159846) is (4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc(Cl)c2)oc2c1/C(=N/NC(=O)C(c1ccccc1)c1ccccc1)CCC2.

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

The InChIKey is KJUUEZCBUSYISB-IWBSIUBASA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-19-26-24(16-9-17-25(26)37-28(19)30(36)32-23-15-8-14-22(31)18-23)33-34-29(35)27(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-15,18,27H,9,16-17H2,1H3,(H,32,36)(H,34,35)/b33-24+.

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

(4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19159846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).