[(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate

C26H17F5O6 — CID 95397824

About [(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate

[(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate (PubChem CID 95397824) has the molecular formula C26H17F5O6 and a molecular weight of 520.41 g/mol. Its IUPAC name is [(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate.

Molecular Properties

• Compound Name: [(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
• PubChem CID: 95397824
• Molecular Formula: C26H17F5O6
• Molecular Weight: 520.41 g/mol
• Exact Mass: 520.09
• IUPAC Name: [(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
• SMILES: CCOc1ccccc1/C=C1\Oc2c(ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)c2C)C1=O
• InChI: InChI=1S/C26H17F5O6/c1-3-34-16-7-5-4-6-13(16)10-17-24(33)14-8-9-15(12(2)25(14)37-17)36-18(32)11-35-26-22(30)20(28)19(27)21(29)23(26)31/h4-10H,3,11H2,1-2H3/b17-10-
• InChIKey: LXQGEGILUSJCRN-YVLHZVERSA-N
• XLogP: 5.69
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate?

The IUPAC name of [(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate (CID 95397824) is [(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate.

What is the SMILES notation for [(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate?

The canonical SMILES for [(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate is CCOc1ccccc1/C=C1\Oc2c(ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)c2C)C1=O.

What is the InChIKey of [(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate?

The InChIKey is LXQGEGILUSJCRN-YVLHZVERSA-N. The full InChI is InChI=1S/C26H17F5O6/c1-3-34-16-7-5-4-6-13(16)10-17-24(33)14-8-9-15(12(2)25(14)37-17)36-18(32)11-35-26-22(30)20(28)19(27)21(29)23(26)31/h4-10H,3,11H2,1-2H3/b17-10-.

What are the key properties of [(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate?

[(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate has a molecular weight of 520.41 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate is sourced from PubChem (CID 95397824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).