[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate

C23H16F2O5 — CID 8661722

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C23H16F2O5/c1-14(26)30-19-9-6-16(7-10-19)15-2-4-17(5-3-15)23(28)29-13-22(27)18-8-11-20(24)21(25)12-18/h2-12H,13H2,1H3
InChIKeyOGLLJXUIBSOZQY-UHFFFAOYSA-N
MW410.37 g/mol
LogP4.60
Rot. Bonds6

About [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 8661722) has the molecular formula C23H16F2O5 and a molecular weight of 410.37 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID8661722
Molecular FormulaC23H16F2O5
Molecular Weight410.37 g/mol
Exact Mass410.10
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C23H16F2O5/c1-14(26)30-19-9-6-16(7-10-19)15-2-4-17(5-3-15)23(28)29-13-22(27)18-8-11-20(24)21(25)12-18/h2-12H,13H2,1H3
InChIKeyOGLLJXUIBSOZQY-UHFFFAOYSA-N
XLogP4.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-hydroxybenzoate
CID 2624761
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 26201640
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
[2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 8661720
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788
2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate
CID 7807558
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239747
[2-(3,4-difluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580054
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 5040133
2-(3,4-difluorophenoxy)-1-(3,4-difluorophenyl)ethanone
CID 43612522
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 2544848

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate (CID 8661722) is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cc2)cc1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is OGLLJXUIBSOZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2O5/c1-14(26)30-19-9-6-16(7-10-19)15-2-4-17(5-3-15)23(28)29-13-22(27)18-8-11-20(24)21(25)12-18/h2-12H,13H2,1H3.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 410.37 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 8661722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).