[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate

C22H15F2NO4 — CID 7203949

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
SMILESO=C(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H15F2NO4/c23-18-11-10-17(12-19(18)24)25-20(26)13-29-22(28)16-8-6-15(7-9-16)21(27)14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26)
InChIKeyCMJPFMGTIQUYBU-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.99
Rot. Bonds6

About [2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate (PubChem CID 7203949) has the molecular formula C22H15F2NO4 and a molecular weight of 395.36 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
PubChem CID7203949
Molecular FormulaC22H15F2NO4
Molecular Weight395.36 g/mol
Exact Mass395.10
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
SMILESO=C(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H15F2NO4/c23-18-11-10-17(12-19(18)24)25-20(26)13-29-22(28)16-8-6-15(7-9-16)21(27)14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26)
InChIKeyCMJPFMGTIQUYBU-UHFFFAOYSA-N
XLogP3.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606526
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507903
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165518
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204329
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429496
[2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 19059171
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3687826
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 9019884

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate (CID 7203949) is [2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate is O=C(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate?
The InChIKey is CMJPFMGTIQUYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO4/c23-18-11-10-17(12-19(18)24)25-20(26)13-29-22(28)16-8-6-15(7-9-16)21(27)14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate has a molecular weight of 395.36 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate is sourced from PubChem (CID 7203949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).