3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid

C18H6F6O8 — CID 154019436

IUPAC3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid
SMILESO=C1OC(=O)c2c1ccc(Oc1ccc(C(F)(F)F)c(C(=O)O)c1C(=O)O)c2C(F)(F)F
InChIInChI=1S/C18H6F6O8/c19-17(20,21)6-2-4-7(11(14(27)28)10(6)13(25)26)31-8-3-1-5-9(12(8)18(22,23)24)16(30)32-15(5)29/h1-4H,(H,25,26)(H,27,28)
InChIKeyCRCBTUJNEGKJQF-UHFFFAOYSA-N
MW464.23 g/mol
LogP4.22
Rot. Bonds4

About 3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid

3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid (PubChem CID 154019436) has the molecular formula C18H6F6O8 and a molecular weight of 464.23 g/mol. Its IUPAC name is 3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid.

Molecular Properties

Compound Name3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid
PubChem CID154019436
Molecular FormulaC18H6F6O8
Molecular Weight464.23 g/mol
Exact Mass464.00
IUPAC Name3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid
SMILESO=C1OC(=O)c2c1ccc(Oc1ccc(C(F)(F)F)c(C(=O)O)c1C(=O)O)c2C(F)(F)F
InChIInChI=1S/C18H6F6O8/c19-17(20,21)6-2-4-7(11(14(27)28)10(6)13(25)26)31-8-3-1-5-9(12(8)18(22,23)24)16(30)32-15(5)29/h1-4H,(H,25,26)(H,27,28)
InChIKeyCRCBTUJNEGKJQF-UHFFFAOYSA-N
XLogP4.22
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.23
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid
CID 150944657
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid
CID 23354673
5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione
CID 163600179
2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114888536
5-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]benzene-1,2,3,4-tetracarboxylic acid
CID 175474580
4-[(1,3-dioxo-2-benzofuran-4-yl)oxy]-2-benzofuran-1,3-dione
CID 11012332
4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 19927218
5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid
CID 166072354
2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid
CID 168512268
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
4-hydroxy-5-methoxy-2-benzofuran-1,3-dione
CID 54295752
4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid
CID 88584873

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid?
The IUPAC name of 3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid (CID 154019436) is 3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid.
What is the SMILES notation for 3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid?
The canonical SMILES for 3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid is O=C1OC(=O)c2c1ccc(Oc1ccc(C(F)(F)F)c(C(=O)O)c1C(=O)O)c2C(F)(F)F.
What is the InChIKey of 3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid?
The InChIKey is CRCBTUJNEGKJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F6O8/c19-17(20,21)6-2-4-7(11(14(27)28)10(6)13(25)26)31-8-3-1-5-9(12(8)18(22,23)24)16(30)32-15(5)29/h1-4H,(H,25,26)(H,27,28).
What are the key properties of 3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid?
3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid has a molecular weight of 464.23 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid is sourced from PubChem (CID 154019436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).