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

C25H14F6O5 — CID 110273982

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

[(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate (PubChem CID 110273982) has the molecular formula C25H14F6O5 and a molecular weight of 508.37 g/mol. Its IUPAC name is [(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate.

Molecular Properties

• Compound Name: [(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
• PubChem CID: 110273982
• Molecular Formula: C25H14F6O5
• Molecular Weight: 508.37 g/mol
• Exact Mass: 508.07
• IUPAC Name: [(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
• SMILES: Cc1cc(OC(=O)C(C)Oc2c(F)c(F)c(F)c(F)c2F)cc2c1C(=O)/C(=C/c1cccc(F)c1)O2
• InChI: InChI=1S/C25H14F6O5/c1-10-6-14(9-15-17(10)23(32)16(36-15)8-12-4-3-5-13(26)7-12)35-25(33)11(2)34-24-21(30)19(28)18(27)20(29)22(24)31/h3-9,11H,1-2H3/b16-8-
• InChIKey: VAZJTDNZWKBAOJ-PXNMLYILSA-N
• XLogP: 5.82
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	5.82
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-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate?

The IUPAC name of [(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate (CID 110273982) is [(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate.

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

The canonical SMILES for [(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is Cc1cc(OC(=O)C(C)Oc2c(F)c(F)c(F)c(F)c2F)cc2c1C(=O)/C(=C/c1cccc(F)c1)O2.

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

The InChIKey is VAZJTDNZWKBAOJ-PXNMLYILSA-N. The full InChI is InChI=1S/C25H14F6O5/c1-10-6-14(9-15-17(10)23(32)16(36-15)8-12-4-3-5-13(26)7-12)35-25(33)11(2)34-24-21(30)19(28)18(27)20(29)22(24)31/h3-9,11H,1-2H3/b16-8-.

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

[(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate has a molecular weight of 508.37 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is sourced from PubChem (CID 110273982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).