5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid

C19H11F3O6 — CID 163488351

IUPAC5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid
SMILESCC(c1ccc(C=O)c(C(=O)O)c1)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F
InChIInChI=1S/C19H11F3O6/c1-18(19(20,21)22,10-3-2-9(8-23)13(6-10)15(24)25)11-4-5-12-14(7-11)17(27)28-16(12)26/h2-8H,1H3,(H,24,25)
InChIKeyCKLZYKQQRHMXJS-UHFFFAOYSA-N
MW392.29 g/mol
LogP3.38
Rot. Bonds4

About 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid

5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid (PubChem CID 163488351) has the molecular formula C19H11F3O6 and a molecular weight of 392.29 g/mol. Its IUPAC name is 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid.

Molecular Properties

Compound Name5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid
PubChem CID163488351
Molecular FormulaC19H11F3O6
Molecular Weight392.29 g/mol
Exact Mass392.05
IUPAC Name5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid
SMILESCC(c1ccc(C=O)c(C(=O)O)c1)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F
InChIInChI=1S/C19H11F3O6/c1-18(19(20,21)22,10-3-2-9(8-23)13(6-10)15(24)25)11-4-5-12-14(7-11)17(27)28-16(12)26/h2-8H,1H3,(H,24,25)
InChIKeyCKLZYKQQRHMXJS-UHFFFAOYSA-N
XLogP3.38
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid with MolForge

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Related Compounds

5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 14597982
5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid
CID 88871922
4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid
CID 170081650
4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid
CID 90141113
3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid
CID 89484684
10-formyl-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid
CID 143137573
formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate
CID 144950317
bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid
CID 159105724
cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 88790526
5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 44717331
5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione
CID 14438321
5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione
CID 118000599

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid?
The IUPAC name of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid (CID 163488351) is 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid.
What is the SMILES notation for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid?
The canonical SMILES for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid is CC(c1ccc(C=O)c(C(=O)O)c1)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.
What is the InChIKey of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid?
The InChIKey is CKLZYKQQRHMXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3O6/c1-18(19(20,21)22,10-3-2-9(8-23)13(6-10)15(24)25)11-4-5-12-14(7-11)17(27)28-16(12)26/h2-8H,1H3,(H,24,25).
What are the key properties of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid?
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid has a molecular weight of 392.29 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid is sourced from PubChem (CID 163488351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).