[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate

C20H21F2NO4 — CID 9384506

IUPAC[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
SMILESCCOc1ccccc1CCC(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H21F2NO4/c1-3-26-18-7-5-4-6-14(18)8-11-19(24)27-13(2)20(25)23-17-10-9-15(21)12-16(17)22/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyNERSQMJYZZAKEC-ZDUSSCGKSA-N
MW377.39 g/mol
LogP3.87
Rot. Bonds8

About [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate (PubChem CID 9384506) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
PubChem CID9384506
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
SMILESCCOc1ccccc1CCC(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H21F2NO4/c1-3-26-18-7-5-4-6-14(18)8-11-19(24)27-13(2)20(25)23-17-10-9-15(21)12-16(17)22/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyNERSQMJYZZAKEC-ZDUSSCGKSA-N
XLogP3.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384497
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384492
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384493
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 7524461
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384504
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384515
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 7524359
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 9058981
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7524402
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568680
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384511
N-(2-chloro-4-fluorophenyl)-3-(2-ethoxyphenyl)propanamide
CID 32990930

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate?
The IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate (CID 9384506) is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate.
What is the SMILES notation for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate?
The canonical SMILES for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate is CCOc1ccccc1CCC(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate?
The InChIKey is NERSQMJYZZAKEC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F2NO4/c1-3-26-18-7-5-4-6-14(18)8-11-19(24)27-13(2)20(25)23-17-10-9-15(21)12-16(17)22/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate?
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate has a molecular weight of 377.39 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate is sourced from PubChem (CID 9384506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).