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

C27H19F5O7 — CID 110273993

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

[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate (PubChem CID 110273993) has the molecular formula C27H19F5O7 and a molecular weight of 550.43 g/mol. Its IUPAC name is [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate.

Molecular Properties

• Compound Name: [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
• PubChem CID: 110273993
• Molecular Formula: C27H19F5O7
• Molecular Weight: 550.43 g/mol
• Exact Mass: 550.11
• IUPAC Name: [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
• SMILES: COc1cccc(/C=C2\Oc3cc(OC(=O)C(C)Oc4c(F)c(F)c(F)c(F)c4F)cc(C)c3C2=O)c1OC
• InChI: InChI=1S/C27H19F5O7/c1-11-8-14(38-27(34)12(2)37-26-22(31)20(29)19(28)21(30)23(26)32)10-16-18(11)24(33)17(39-16)9-13-6-5-7-15(35-3)25(13)36-4/h5-10,12H,1-4H3/b17-9-
• InChIKey: QQYFGBCSLMGWSK-MFOYZWKCSA-N
• XLogP: 5.70
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.43
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate (CID 110273993) is [(2Z)-2-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate?

The canonical SMILES for [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is COc1cccc(/C=C2\Oc3cc(OC(=O)C(C)Oc4c(F)c(F)c(F)c(F)c4F)cc(C)c3C2=O)c1OC.

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

The InChIKey is QQYFGBCSLMGWSK-MFOYZWKCSA-N. The full InChI is InChI=1S/C27H19F5O7/c1-11-8-14(38-27(34)12(2)37-26-22(31)20(29)19(28)21(30)23(26)32)10-16-18(11)24(33)17(39-16)9-13-6-5-7-15(35-3)25(13)36-4/h5-10,12H,1-4H3/b17-9-.

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

[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate has a molecular weight of 550.43 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is sourced from PubChem (CID 110273993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).