formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate

C20H10F6O6 — CID 144950317

IUPACformyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate
SMILESCc1cc(C(c2ccc3c(c2)C(=O)OC3=O)(C(F)(F)F)C(F)(F)F)ccc1C(=O)OC=O
InChIInChI=1S/C20H10F6O6/c1-9-6-10(2-4-12(9)15(28)31-8-27)18(19(21,22)23,20(24,25)26)11-3-5-13-14(7-11)17(30)32-16(13)29/h2-8H,1H3
InChIKeySORSPXBAILKTDS-UHFFFAOYSA-N
MW460.28 g/mol
LogP4.03
Rot. Bonds4

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

formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate (PubChem CID 144950317) has the molecular formula C20H10F6O6 and a molecular weight of 460.28 g/mol. Its IUPAC name is formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate.

Molecular Properties

Compound Nameformyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate
PubChem CID144950317
Molecular FormulaC20H10F6O6
Molecular Weight460.28 g/mol
Exact Mass460.04
IUPAC Nameformyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate
SMILESCc1cc(C(c2ccc3c(c2)C(=O)OC3=O)(C(F)(F)F)C(F)(F)F)ccc1C(=O)OC=O
InChIInChI=1S/C20H10F6O6/c1-9-6-10(2-4-12(9)15(28)31-8-27)18(19(21,22)23,20(24,25)26)11-3-5-13-14(7-11)17(30)32-16(13)29/h2-8H,1H3
InChIKeySORSPXBAILKTDS-UHFFFAOYSA-N
XLogP4.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate?
The IUPAC name of formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate (CID 144950317) is formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate.
What is the SMILES notation for formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate?
The canonical SMILES for formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate is Cc1cc(C(c2ccc3c(c2)C(=O)OC3=O)(C(F)(F)F)C(F)(F)F)ccc1C(=O)OC=O.
What is the InChIKey of formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate?
The InChIKey is SORSPXBAILKTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6O6/c1-9-6-10(2-4-12(9)15(28)31-8-27)18(19(21,22)23,20(24,25)26)11-3-5-13-14(7-11)17(30)32-16(13)29/h2-8H,1H3.
What are the key properties of formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate?
formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate has a molecular weight of 460.28 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate is sourced from PubChem (CID 144950317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).