[(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate

C26H21ClO5 — CID 110274219

About [(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate

[(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate (PubChem CID 110274219) has the molecular formula C26H21ClO5 and a molecular weight of 448.90 g/mol. Its IUPAC name is [(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate.

Molecular Properties

• Compound Name: [(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
• PubChem CID: 110274219
• Molecular Formula: C26H21ClO5
• Molecular Weight: 448.90 g/mol
• Exact Mass: 448.11
• IUPAC Name: [(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
• SMILES: CCOc1ccc(/C=C2\Oc3c(ccc(OC(=O)C(Cl)c4ccccc4)c3C)C2=O)cc1
• InChI: InChI=1S/C26H21ClO5/c1-3-30-19-11-9-17(10-12-19)15-22-24(28)20-13-14-21(16(2)25(20)31-22)32-26(29)23(27)18-7-5-4-6-8-18/h4-15,23H,3H2,1-2H3/b22-15-
• InChIKey: BPWFSBMIPIIRHX-JCMHNJIXSA-N
• XLogP: 5.90
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.90
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?

The IUPAC name of [(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate (CID 110274219) is [(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate.

What is the SMILES notation for [(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?

The canonical SMILES for [(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate is CCOc1ccc(/C=C2\Oc3c(ccc(OC(=O)C(Cl)c4ccccc4)c3C)C2=O)cc1.

What is the InChIKey of [(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?

The InChIKey is BPWFSBMIPIIRHX-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H21ClO5/c1-3-30-19-11-9-17(10-12-19)15-22-24(28)20-13-14-21(16(2)25(20)31-22)32-26(29)23(27)18-7-5-4-6-8-18/h4-15,23H,3H2,1-2H3/b22-15-.

What are the key properties of [(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?

[(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate has a molecular weight of 448.90 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate is sourced from PubChem (CID 110274219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).