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

C30H26ClN3O4 — CID 19160053

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

(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160053) has the molecular formula C30H26ClN3O4 and a molecular weight of 528.01 g/mol. Its IUPAC name is (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19160053
• Molecular Formula: C30H26ClN3O4
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.16
• IUPAC Name: (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)oc2c1/C(=N/NC(=O)Cc1ccccc1)CCC2
• InChI: InChI=1S/C30H26ClN3O4/c1-19-28-23(33-34-27(35)17-20-9-4-2-5-10-20)13-8-14-26(28)38-29(19)30(36)32-24-18-21(31)15-16-25(24)37-22-11-6-3-7-12-22/h2-7,9-12,15-16,18H,8,13-14,17H2,1H3,(H,32,36)(H,34,35)/b33-23+
• InChIKey: BJXIFFBNUHSVAG-GZZLJNBRSA-N
• XLogP: 6.69
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	6.69
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-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160053) is (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)oc2c1/C(=N/NC(=O)Cc1ccccc1)CCC2.

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

The InChIKey is BJXIFFBNUHSVAG-GZZLJNBRSA-N. The full InChI is InChI=1S/C30H26ClN3O4/c1-19-28-23(33-34-27(35)17-20-9-4-2-5-10-20)13-8-14-26(28)38-29(19)30(36)32-24-18-21(31)15-16-25(24)37-22-11-6-3-7-12-22/h2-7,9-12,15-16,18H,8,13-14,17H2,1H3,(H,32,36)(H,34,35)/b33-23+.

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

(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 528.01 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).