[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate

C20H19F2NO5 — CID 46513922

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OCCC(=O)OC(C)C(=O)Nc2cc(F)ccc2F)cc1
InChIInChI=1S/C20H19F2NO5/c1-12(24)14-3-6-16(7-4-14)27-10-9-19(25)28-13(2)20(26)23-18-11-15(21)5-8-17(18)22/h3-8,11,13H,9-10H2,1-2H3,(H,23,26)
InChIKeyJAYIZIFTDCQTMK-UHFFFAOYSA-N
MW391.37 g/mol
LogP3.51
Rot. Bonds8

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate (PubChem CID 46513922) has the molecular formula C20H19F2NO5 and a molecular weight of 391.37 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
PubChem CID46513922
Molecular FormulaC20H19F2NO5
Molecular Weight391.37 g/mol
Exact Mass391.12
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OCCC(=O)OC(C)C(=O)Nc2cc(F)ccc2F)cc1
InChIInChI=1S/C20H19F2NO5/c1-12(24)14-3-6-16(7-4-14)27-10-9-19(25)28-13(2)20(26)23-18-11-15(21)5-8-17(18)22/h3-8,11,13H,9-10H2,1-2H3,(H,23,26)
InChIKeyJAYIZIFTDCQTMK-UHFFFAOYSA-N
XLogP3.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638551
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638546
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 55316500
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 55420362
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46514008
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619039
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenoxypropanoate
CID 9139857
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139775
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386394
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196372
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate (CID 46513922) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate is CC(=O)c1ccc(OCCC(=O)OC(C)C(=O)Nc2cc(F)ccc2F)cc1.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate?
The InChIKey is JAYIZIFTDCQTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO5/c1-12(24)14-3-6-16(7-4-14)27-10-9-19(25)28-13(2)20(26)23-18-11-15(21)5-8-17(18)22/h3-8,11,13H,9-10H2,1-2H3,(H,23,26).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate has a molecular weight of 391.37 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate is sourced from PubChem (CID 46513922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).