6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

C25H17F5O6 — CID 5266094

About 6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 5266094) has the molecular formula C25H17F5O6 and a molecular weight of 508.40 g/mol. Its IUPAC name is 6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: 6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
• PubChem CID: 5266094
• Molecular Formula: C25H17F5O6
• Molecular Weight: 508.40 g/mol
• Exact Mass: 508.09
• IUPAC Name: 6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
• SMILES: COc1cc(C=C2Oc3cc(OCc4c(F)c(F)c(F)c(F)c4F)ccc3C2=O)cc(OC)c1OC
• InChI: InChI=1S/C25H17F5O6/c1-32-17-7-11(8-18(33-2)25(17)34-3)6-16-24(31)13-5-4-12(9-15(13)36-16)35-10-14-19(26)21(28)23(30)22(29)20(14)27/h4-9H,10H2,1-3H3
• InChIKey: RBYFGLLXOOWRBU-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	5.60
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'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?

The IUPAC name of 6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (CID 5266094) is 6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.

What is the SMILES notation for 6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?

The canonical SMILES for 6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is COc1cc(C=C2Oc3cc(OCc4c(F)c(F)c(F)c(F)c4F)ccc3C2=O)cc(OC)c1OC.

What is the InChIKey of 6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?

The InChIKey is RBYFGLLXOOWRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5O6/c1-32-17-7-11(8-18(33-2)25(17)34-3)6-16-24(31)13-5-4-12(9-15(13)36-16)35-10-14-19(26)21(28)23(30)22(29)20(14)27/h4-9H,10H2,1-3H3.

What are the key properties of 6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?

6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 508.40 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 5266094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).