[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate

C20H21F2NO4 — CID 46625288

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C20H21F2NO4/c1-12(2)11-26-16-6-4-5-14(9-16)20(25)27-13(3)19(24)23-18-10-15(21)7-8-17(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,24)
InChIKeyBXKVBWBDYVSLTQ-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.18
Rot. Bonds7

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate (PubChem CID 46625288) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
PubChem CID46625288
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C20H21F2NO4/c1-12(2)11-26-16-6-4-5-14(9-16)20(25)27-13(3)19(24)23-18-10-15(21)7-8-17(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,24)
InChIKeyBXKVBWBDYVSLTQ-UHFFFAOYSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 8957831
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46646820
ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8890406
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 8957800
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16567077
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 9061188
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 46617876
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate
CID 55423738
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 8979230
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55998901
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate (CID 46625288) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate is CC(C)COc1cccc(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)c1.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
The InChIKey is BXKVBWBDYVSLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4/c1-12(2)11-26-16-6-4-5-14(9-16)20(25)27-13(3)19(24)23-18-10-15(21)7-8-17(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,24).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate has a molecular weight of 377.39 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 46625288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).