dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate

C19H17F2NO6 — CID 8740568

IUPACdimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(O[C@@H](C)C(=O)Nc2cc(F)ccc2F)cc(C(=O)OC)c1
InChIInChI=1S/C19H17F2NO6/c1-10(17(23)22-16-9-13(20)4-5-15(16)21)28-14-7-11(18(24)26-2)6-12(8-14)19(25)27-3/h4-10H,1-3H3,(H,22,23)/t10-/m0/s1
InChIKeyRLWPMRJFEFLOKT-JTQLQIEISA-N
MW393.34 g/mol
LogP2.94
Rot. Bonds6

About dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate

dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate (PubChem CID 8740568) has the molecular formula C19H17F2NO6 and a molecular weight of 393.34 g/mol. Its IUPAC name is dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
PubChem CID8740568
Molecular FormulaC19H17F2NO6
Molecular Weight393.34 g/mol
Exact Mass393.10
IUPAC Namedimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(O[C@@H](C)C(=O)Nc2cc(F)ccc2F)cc(C(=O)OC)c1
InChIInChI=1S/C19H17F2NO6/c1-10(17(23)22-16-9-13(20)4-5-15(16)21)28-14-7-11(18(24)26-2)6-12(8-14)19(25)27-3/h4-10H,1-3H3,(H,22,23)/t10-/m0/s1
InChIKeyRLWPMRJFEFLOKT-JTQLQIEISA-N
XLogP2.94
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate with MolForge

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Related Compounds

2-(4-bromophenoxy)-N-(2,5-difluorophenyl)propanamide
CID 18084146
ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8890406
2-(4-tert-butylphenoxy)-N-(2,5-difluorophenyl)propanamide
CID 43024778
N-(2,5-difluorophenyl)-2-(2-fluorophenoxy)propanamide
CID 86909512
methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate
CID 7965434
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate
CID 55420222
(2S)-N-(5-fluoro-2-methylphenyl)-2-(4-fluorophenoxy)propanamide
CID 9097735
methyl 4-[2-(4-fluorophenoxy)propanoylamino]benzoate
CID 2934711
(2S)-N-(2-chloro-4-fluorophenyl)-2-(3,5-dimethoxyphenoxy)propanamide
CID 7713955
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 46625288
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-fluorophenoxy)propanamide
CID 7961263
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 8979230

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate (CID 8740568) is dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(O[C@@H](C)C(=O)Nc2cc(F)ccc2F)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate?
The InChIKey is RLWPMRJFEFLOKT-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17F2NO6/c1-10(17(23)22-16-9-13(20)4-5-15(16)21)28-14-7-11(18(24)26-2)6-12(8-14)19(25)27-3/h4-10H,1-3H3,(H,22,23)/t10-/m0/s1.
What are the key properties of dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate?
dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate has a molecular weight of 393.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 8740568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).