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

C27H19F5O8 — CID 95397825

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

[(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate (PubChem CID 95397825) has the molecular formula C27H19F5O8 and a molecular weight of 566.43 g/mol. Its IUPAC name is [(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate.

Molecular Properties

• Compound Name: [(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
• PubChem CID: 95397825
• Molecular Formula: C27H19F5O8
• Molecular Weight: 566.43 g/mol
• Exact Mass: 566.10
• IUPAC Name: [(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
• SMILES: COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)c2C)C1=O
• InChI: InChI=1S/C27H19F5O8/c1-11-14(39-19(33)10-38-27-23(31)21(29)20(28)22(30)24(27)32)6-5-13-25(34)18(40-26(11)13)8-12-7-16(36-3)17(37-4)9-15(12)35-2/h5-9H,10H2,1-4H3/b18-8-
• InChIKey: HZVVTEVHPTTYGS-LSCVHKIXSA-N
• XLogP: 5.32
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.43
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate (CID 95397825) is [(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate.

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

The canonical SMILES for [(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate is COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)c2C)C1=O.

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

The InChIKey is HZVVTEVHPTTYGS-LSCVHKIXSA-N. The full InChI is InChI=1S/C27H19F5O8/c1-11-14(39-19(33)10-38-27-23(31)21(29)20(28)22(30)24(27)32)6-5-13-25(34)18(40-26(11)13)8-12-7-16(36-3)17(37-4)9-15(12)35-2/h5-9H,10H2,1-4H3/b18-8-.

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

[(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate has a molecular weight of 566.43 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate is sourced from PubChem (CID 95397825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).