[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate

C26H17F5O5 — CID 110274043

About [(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate

[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate (PubChem CID 110274043) has the molecular formula C26H17F5O5 and a molecular weight of 504.41 g/mol. Its IUPAC name is [(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate.

Molecular Properties

• Compound Name: [(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
• PubChem CID: 110274043
• Molecular Formula: C26H17F5O5
• Molecular Weight: 504.41 g/mol
• Exact Mass: 504.10
• IUPAC Name: [(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
• SMILES: CCc1ccc(/C=C2\Oc3cc(OC(=O)C(C)Oc4c(F)c(F)c(F)c(F)c4F)ccc3C2=O)cc1
• InChI: InChI=1S/C26H17F5O5/c1-3-13-4-6-14(7-5-13)10-18-24(32)16-9-8-15(11-17(16)36-18)35-26(33)12(2)34-25-22(30)20(28)19(27)21(29)23(25)31/h4-12H,3H2,1-2H3/b18-10-
• InChIKey: XVLPBTLQEITNMB-ZDLGFXPLSA-N
• XLogP: 5.93
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate?

The IUPAC name of [(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate (CID 110274043) is [(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate.

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

The canonical SMILES for [(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is CCc1ccc(/C=C2\Oc3cc(OC(=O)C(C)Oc4c(F)c(F)c(F)c(F)c4F)ccc3C2=O)cc1.

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

The InChIKey is XVLPBTLQEITNMB-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H17F5O5/c1-3-13-4-6-14(7-5-13)10-18-24(32)16-9-8-15(11-17(16)36-18)35-26(33)12(2)34-25-22(30)20(28)19(27)21(29)23(25)31/h4-12H,3H2,1-2H3/b18-10-.

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

[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate has a molecular weight of 504.41 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is sourced from PubChem (CID 110274043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).