ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate

C18H17F2NO4 — CID 8890406

IUPACethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C18H17F2NO4/c1-3-24-18(23)12-5-4-6-14(9-12)25-11(2)17(22)21-16-10-13(19)7-8-15(16)20/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyGJKCSOFXPOZNFN-NSHDSACASA-N
MW349.33 g/mol
LogP3.55
Rot. Bonds6

About ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate

ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 8890406) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID8890406
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Nameethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C18H17F2NO4/c1-3-24-18(23)12-5-4-6-14(9-12)25-11(2)17(22)21-16-10-13(19)7-8-15(16)20/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyGJKCSOFXPOZNFN-NSHDSACASA-N
XLogP3.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7695121
ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78659294
ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8890418
dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
CID 8740568
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 46625288
diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
CID 8740613
ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8538255
2-(4-bromophenoxy)-N-(2,5-difluorophenyl)propanamide
CID 18084146
N-(2,5-difluorophenyl)-2-(2-fluorophenoxy)propanamide
CID 86909512
ethyl 3-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate
CID 8890433
2-(4-tert-butylphenoxy)-N-(2,5-difluorophenyl)propanamide
CID 43024778
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46646820

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate (CID 8890406) is ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate is CCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cc(F)ccc2F)c1.
What is the InChIKey of ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is GJKCSOFXPOZNFN-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-3-24-18(23)12-5-4-6-14(9-12)25-11(2)17(22)21-16-10-13(19)7-8-15(16)20/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate?
ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 349.33 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 8890406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).