4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid

C19H10F6O5 — CID 170081650

IUPAC4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid
SMILESCc1cc(C(c2ccc3c(c2)C(=O)OC3=O)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C19H10F6O5/c1-8-6-9(2-4-11(8)14(26)27)17(18(20,21)22,19(23,24)25)10-3-5-12-13(7-10)16(29)30-15(12)28/h2-7H,1H3,(H,26,27)
InChIKeyQZKWLFVJOVFVCY-UHFFFAOYSA-N
MW432.27 g/mol
LogP4.41
Rot. Bonds3

About 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid

4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid (PubChem CID 170081650) has the molecular formula C19H10F6O5 and a molecular weight of 432.27 g/mol. Its IUPAC name is 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid
PubChem CID170081650
Molecular FormulaC19H10F6O5
Molecular Weight432.27 g/mol
Exact Mass432.04
IUPAC Name4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid
SMILESCc1cc(C(c2ccc3c(c2)C(=O)OC3=O)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C19H10F6O5/c1-8-6-9(2-4-11(8)14(26)27)17(18(20,21)22,19(23,24)25)10-3-5-12-13(7-10)16(29)30-15(12)28/h2-7H,1H3,(H,26,27)
InChIKeyQZKWLFVJOVFVCY-UHFFFAOYSA-N
XLogP4.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid (CID 170081650) is 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid is Cc1cc(C(c2ccc3c(c2)C(=O)OC3=O)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid?
The InChIKey is QZKWLFVJOVFVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6O5/c1-8-6-9(2-4-11(8)14(26)27)17(18(20,21)22,19(23,24)25)10-3-5-12-13(7-10)16(29)30-15(12)28/h2-7H,1H3,(H,26,27).
What are the key properties of 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid?
4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid has a molecular weight of 432.27 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 170081650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).