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

C30H26ClN3O3 — CID 19160637

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

(4E)-N-(3-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160637) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is (4E)-N-(3-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(3-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19160637
• Molecular Formula: C30H26ClN3O3
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.17
• IUPAC Name: (4E)-N-(3-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(Cl)cccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2
• InChI: InChI=1S/C30H26ClN3O3/c1-18-23(31)10-6-11-24(18)32-30(36)28-19(2)27-25(12-7-13-26(27)37-28)33-34-29(35)22-16-14-21(15-17-22)20-8-4-3-5-9-20/h3-6,8-11,14-17H,7,12-13H2,1-2H3,(H,32,36)(H,34,35)/b33-25+
• InChIKey: DNBSFTBJNBILOY-INKHBPHZSA-N
• XLogP: 6.94
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	6.94
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-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-N-(3-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160637) is (4E)-N-(3-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-N-(3-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(Cl)cccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2.

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

The InChIKey is DNBSFTBJNBILOY-INKHBPHZSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-18-23(31)10-6-11-24(18)32-30(36)28-19(2)27-25(12-7-13-26(27)37-28)33-34-29(35)22-16-14-21(15-17-22)20-8-4-3-5-9-20/h3-6,8-11,14-17H,7,12-13H2,1-2H3,(H,32,36)(H,34,35)/b33-25+.

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

(4E)-N-(3-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-(3-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).