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

C24H15F5O5 — CID 5266097

IUPAC2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(OC)c(C=C2Oc3cc(OCc4c(F)c(F)c(F)c(F)c4F)ccc3C2=O)c1
InChIInChI=1S/C24H15F5O5/c1-31-12-4-6-16(32-2)11(7-12)8-18-24(30)14-5-3-13(9-17(14)34-18)33-10-15-19(25)21(27)23(29)22(28)20(15)26/h3-9H,10H2,1-2H3
InChIKeyMVORLSJFYDTKTB-UHFFFAOYSA-N
MW478.37 g/mol
LogP5.59
Rot. Bonds6

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

2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 5266097) has the molecular formula C24H15F5O5 and a molecular weight of 478.37 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
PubChem CID5266097
Molecular FormulaC24H15F5O5
Molecular Weight478.37 g/mol
Exact Mass478.08
IUPAC Name2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(OC)c(C=C2Oc3cc(OCc4c(F)c(F)c(F)c(F)c4F)ccc3C2=O)c1
InChIInChI=1S/C24H15F5O5/c1-31-12-4-6-16(32-2)11(7-12)8-18-24(30)14-5-3-13(9-17(14)34-18)33-10-15-19(25)21(27)23(29)22(28)20(15)26/h3-9H,10H2,1-2H3
InChIKeyMVORLSJFYDTKTB-UHFFFAOYSA-N
XLogP5.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.37
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,6-dichlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 2025832
6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266094
2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266068
6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3691846
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861249
2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266063
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one
CID 176731629
(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one
CID 118723588
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6535206
6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 4861169
2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4908450
2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838471

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one (CID 5266097) is 2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one is COc1ccc(OC)c(C=C2Oc3cc(OCc4c(F)c(F)c(F)c(F)c4F)ccc3C2=O)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is MVORLSJFYDTKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5O5/c1-31-12-4-6-16(32-2)11(7-12)8-18-24(30)14-5-3-13(9-17(14)34-18)33-10-15-19(25)21(27)23(29)22(28)20(15)26/h3-9H,10H2,1-2H3.
What are the key properties of 2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?
2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 478.37 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 5266097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).