2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione

C17H10F2O4 — CID 10041427

IUPAC2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione
SMILESO=C(CC1(O)C(=O)c2ccccc2C1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H10F2O4/c18-12-6-5-9(7-13(12)19)14(20)8-17(23)15(21)10-3-1-2-4-11(10)16(17)22/h1-7,23H,8H2
InChIKeyCVJIOQYTBAQXII-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.35
Rot. Bonds3

About 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione

2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione (PubChem CID 10041427) has the molecular formula C17H10F2O4 and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione
PubChem CID10041427
Molecular FormulaC17H10F2O4
Molecular Weight316.26 g/mol
Exact Mass316.05
IUPAC Name2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione
SMILESO=C(CC1(O)C(=O)c2ccccc2C1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H10F2O4/c18-12-6-5-9(7-13(12)19)14(20)8-17(23)15(21)10-3-1-2-4-11(10)16(17)22/h1-7,23H,8H2
InChIKeyCVJIOQYTBAQXII-UHFFFAOYSA-N
XLogP2.35
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ninhydrin
CID 10236
2-(hydroxymethyl)-2-phenyl-1H-indene-1,3(2H)-dione
CID 3035279
Hydrindantin
CID 21183
Fluoroninhydrin
CID 15287798
5-Fluoro-2,2-dihydroxyindene-1,3-dione
CID 22361311
2-(2,4-Dioxopentan-3-yl)-2-hydroxyindene-1,3-dione
CID 766079
Benzoic acid, 4-((2-hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)acetyl)-
CID 3054052
1H-Indene-1,3(2H)-dione, 2-(2-(4-bromophenyl)-2-oxoethyl)-2-hydroxy-
CID 3054054
1H-Indene-1,3(2H)-dione, 2-hydroxy-2-(2-oxo-1,2-diphenylethyl)-
CID 3054055
2,2'-Dihydroxy-1H,1'H-[2,2'-biindene]-1,1',3,3'(2H,2'H)-tetraone dihydrate
CID 23216254
2-hydroxy-2-(2-hydroxy-6-oxo-1-cyclohexen-1-yl)-1H-indene-1,3(2H)-dione
CID 671255
Ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate
CID 4963222

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione (CID 10041427) is 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione is O=C(CC1(O)C(=O)c2ccccc2C1=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione?
The InChIKey is CVJIOQYTBAQXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2O4/c18-12-6-5-9(7-13(12)19)14(20)8-17(23)15(21)10-3-1-2-4-11(10)16(17)22/h1-7,23H,8H2.
What are the key properties of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione?
2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione has a molecular weight of 316.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione is sourced from PubChem (CID 10041427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).