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

C25H24ClN3O4 — CID 19160473

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

(4E)-N-(3-chloro-4-methylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160473) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is (4E)-N-(3-chloro-4-methylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(3-chloro-4-methylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19160473
• Molecular Formula: C25H24ClN3O4
• Molecular Weight: 465.94 g/mol
• Exact Mass: 465.15
• IUPAC Name: (4E)-N-(3-chloro-4-methylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: COc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)Nc4ccc(C)c(Cl)c4)c(C)c32)c1
• InChI: InChI=1S/C25H24ClN3O4/c1-14-10-11-17(13-19(14)26)27-25(31)23-15(2)22-20(8-5-9-21(22)33-23)28-29-24(30)16-6-4-7-18(12-16)32-3/h4,6-7,10-13H,5,8-9H2,1-3H3,(H,27,31)(H,29,30)/b28-20+
• InChIKey: AGFDTNDHRYWIGA-VFCFBJKWSA-N
• XLogP: 5.28
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.94
LogP ≤ 5	5.28
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 (4E)-N-(3-chloro-4-methylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-N-(3-chloro-4-methylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160473) is (4E)-N-(3-chloro-4-methylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-N-(3-chloro-4-methylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)Nc4ccc(C)c(Cl)c4)c(C)c32)c1.

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

The InChIKey is AGFDTNDHRYWIGA-VFCFBJKWSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-14-10-11-17(13-19(14)26)27-25(31)23-15(2)22-20(8-5-9-21(22)33-23)28-29-24(30)16-6-4-7-18(12-16)32-3/h4,6-7,10-13H,5,8-9H2,1-3H3,(H,27,31)(H,29,30)/b28-20+.

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

(4E)-N-(3-chloro-4-methylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 465.94 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-(3-chloro-4-methylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).