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

C29H23BrClN3O4 — CID 19157031

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

(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-phenoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157031) has the molecular formula C29H23BrClN3O4 and a molecular weight of 592.88 g/mol. Its IUPAC name is (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-phenoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-phenoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19157031
• Molecular Formula: C29H23BrClN3O4
• Molecular Weight: 592.88 g/mol
• Exact Mass: 591.06
• IUPAC Name: (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-phenoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)oc2c1/C(=N/NC(=O)c1ccccc1Br)CCC2
• InChI: InChI=1S/C29H23BrClN3O4/c1-17-26-22(33-34-28(35)20-10-5-6-11-21(20)30)12-7-13-25(26)38-27(17)29(36)32-23-16-18(31)14-15-24(23)37-19-8-3-2-4-9-19/h2-6,8-11,14-16H,7,12-13H2,1H3,(H,32,36)(H,34,35)/b33-22+
• InChIKey: PHHPBXALHCIJGW-STKMKYKTSA-N
• XLogP: 7.52
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.88
LogP ≤ 5	7.52
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)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-phenoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-phenoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157031) is (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-phenoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-phenoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)oc2c1/C(=N/NC(=O)c1ccccc1Br)CCC2.

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

The InChIKey is PHHPBXALHCIJGW-STKMKYKTSA-N. The full InChI is InChI=1S/C29H23BrClN3O4/c1-17-26-22(33-34-28(35)20-10-5-6-11-21(20)30)12-7-13-25(26)38-27(17)29(36)32-23-16-18(31)14-15-24(23)37-19-8-3-2-4-9-19/h2-6,8-11,14-16H,7,12-13H2,1H3,(H,32,36)(H,34,35)/b33-22+.

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

(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-phenoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 592.88 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-phenoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).