fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate

C19H4F6O8 — CID 54198432

IUPACfluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate
SMILESO=C1OC(=O)c2cc(C(C(=O)OF)(c3cc(F)c4c(c3F)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C19H4F6O8/c20-9-4-8(12(21)11-10(9)15(28)32-16(11)29)18(17(30)33-25,19(22,23)24)5-1-2-6-7(3-5)14(27)31-13(6)26/h1-4H
InChIKeyPNMOYRGGEWUXSD-UHFFFAOYSA-N
MW474.22 g/mol
LogP2.86
Rot. Bonds3

About fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate

fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate (PubChem CID 54198432) has the molecular formula C19H4F6O8 and a molecular weight of 474.22 g/mol. Its IUPAC name is fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namefluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate
PubChem CID54198432
Molecular FormulaC19H4F6O8
Molecular Weight474.22 g/mol
Exact Mass473.98
IUPAC Namefluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate
SMILESO=C1OC(=O)c2cc(C(C(=O)OF)(c3cc(F)c4c(c3F)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C19H4F6O8/c20-9-4-8(12(21)11-10(9)15(28)32-16(11)29)18(17(30)33-25,19(22,23)24)5-1-2-6-7(3-5)14(27)31-13(6)26/h1-4H
InChIKeyPNMOYRGGEWUXSD-UHFFFAOYSA-N
XLogP2.86
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.22
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate with MolForge

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Related Compounds

4-Methylphthalic anhydride
CID 88069
4,4'-Carbonyldiphthalic anhydride
CID 75498
5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone
CID 75494
1,2-Naphthalenedicarboxylic anhydride
CID 21437
Naphtho(2,3-c)furan-1,3-dione
CID 69743
4,4'-(Hexafluoroisopropylidene)diphthalic anhydride
CID 70677
1,2-Benzenedicarboxylic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-
CID 76394
[4,5'-Biisobenzofuran]-1,1',3,3'-tetrone
CID 3084646
1,3-Isobenzofurandione, 5-(2-phenylethynyl)-
CID 11053989
4-tert-Butylphthalic anhydride
CID 122930
2,3,6,7-Naphthalenetetracarboxylic 2,3:6,7-Dianhydride
CID 10221019
1,2-Benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-, ar,ar'-dimethyl ester
CID 6453795

Frequently Asked Questions

What is the IUPAC name of fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate?
The IUPAC name of fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate (CID 54198432) is fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate?
The canonical SMILES for fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate is O=C1OC(=O)c2cc(C(C(=O)OF)(c3cc(F)c4c(c3F)C(=O)OC4=O)C(F)(F)F)ccc21.
What is the InChIKey of fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate?
The InChIKey is PNMOYRGGEWUXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H4F6O8/c20-9-4-8(12(21)11-10(9)15(28)32-16(11)29)18(17(30)33-25,19(22,23)24)5-1-2-6-7(3-5)14(27)31-13(6)26/h1-4H.
What are the key properties of fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate?
fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate has a molecular weight of 474.22 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 54198432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).