[2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate

C17H13F2NO4 — CID 46860704

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate
SMILESCC(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C17H13F2NO4/c1-10(21)11-3-2-4-12(7-11)17(23)24-9-16(22)20-15-8-13(18)5-6-14(15)19/h2-8H,9H2,1H3,(H,20,22)
InChIKeyRFDLZNJIIQRVBN-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.96
Rot. Bonds5

About [2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate

[2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate (PubChem CID 46860704) has the molecular formula C17H13F2NO4 and a molecular weight of 333.29 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate
PubChem CID46860704
Molecular FormulaC17H13F2NO4
Molecular Weight333.29 g/mol
Exact Mass333.08
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate
SMILESCC(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C17H13F2NO4/c1-10(21)11-3-2-4-12(7-11)17(23)24-9-16(22)20-15-8-13(18)5-6-14(15)19/h2-8H,9H2,1H3,(H,20,22)
InChIKeyRFDLZNJIIQRVBN-UHFFFAOYSA-N
XLogP2.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860645
[2-(2-methoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860686
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[2-(4-acetylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2427007
[2-(2-ethoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860693
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537940
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 29155226
3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860643
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate (CID 46860704) is [2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate is CC(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate?
The InChIKey is RFDLZNJIIQRVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4/c1-10(21)11-3-2-4-12(7-11)17(23)24-9-16(22)20-15-8-13(18)5-6-14(15)19/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate has a molecular weight of 333.29 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate is sourced from PubChem (CID 46860704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).