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

C28H24ClN3O5 — CID 19161229

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

(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161229) has the molecular formula C28H24ClN3O5 and a molecular weight of 517.97 g/mol. Its IUPAC name is (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19161229
• Molecular Formula: C28H24ClN3O5
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.14
• IUPAC Name: (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)c(C)c21
• InChI: InChI=1S/C28H24ClN3O5/c1-16-25-21(31-32-27(33)20-13-14-35-17(20)2)9-6-10-24(25)37-26(16)28(34)30-22-15-18(29)11-12-23(22)36-19-7-4-3-5-8-19/h3-5,7-8,11-15H,6,9-10H2,1-2H3,(H,30,34)(H,32,33)/b31-21+
• InChIKey: JSSRGOXXZRDXQD-NJZRLIGZSA-N
• XLogP: 6.66
• TPSA: 106.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161229) is (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)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-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The canonical SMILES for (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)c(C)c21.

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

The InChIKey is JSSRGOXXZRDXQD-NJZRLIGZSA-N. The full InChI is InChI=1S/C28H24ClN3O5/c1-16-25-21(31-32-27(33)20-13-14-35-17(20)2)9-6-10-24(25)37-26(16)28(34)30-22-15-18(29)11-12-23(22)36-19-7-4-3-5-8-19/h3-5,7-8,11-15H,6,9-10H2,1-2H3,(H,30,34)(H,32,33)/b31-21+.

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

(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 517.97 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).