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

C22H10F6O3 — CID 5266068

IUPAC2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccccc2F)Oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C22H10F6O3/c23-14-4-2-1-3-10(14)7-16-22(29)12-6-5-11(8-15(12)31-16)30-9-13-17(24)19(26)21(28)20(27)18(13)25/h1-8H,9H2
InChIKeyXHMRZVUQSPAIOW-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.72
Rot. Bonds4

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

2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 5266068) has the molecular formula C22H10F6O3 and a molecular weight of 436.31 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
PubChem CID5266068
Molecular FormulaC22H10F6O3
Molecular Weight436.31 g/mol
Exact Mass436.05
IUPAC Name2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccccc2F)Oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C22H10F6O3/c23-14-4-2-1-3-10(14)7-16-22(29)12-6-5-11(8-15(12)31-16)30-9-13-17(24)19(26)21(28)20(27)18(13)25/h1-8H,9H2
InChIKeyXHMRZVUQSPAIOW-UHFFFAOYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 19261098
2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 4551292
2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266097
benzyl 2-[[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265431
ethyl 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316305
6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 4861169
2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266063
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 6220422
2-[(2-fluorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266178
2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6227020
6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266094
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one (CID 5266068) is 2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one is O=C1C(=Cc2ccccc2F)Oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc21.
What is the InChIKey of 2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is XHMRZVUQSPAIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F6O3/c23-14-4-2-1-3-10(14)7-16-22(29)12-6-5-11(8-15(12)31-16)30-9-13-17(24)19(26)21(28)20(27)18(13)25/h1-8H,9H2.
What are the key properties of 2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?
2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 436.31 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 5266068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).