[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate

C20H21Cl2NO4 — CID 7872987

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2NO4/c1-12(2)15-6-4-5-7-17(15)23-19(24)11-26-20(25)13(3)27-18-9-8-14(21)10-16(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyYLQLSYBHWWMYGD-ZDUSSCGKSA-N
MW410.30 g/mol
LogP5.07
Rot. Bonds7

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 7872987) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID7872987
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2NO4/c1-12(2)15-6-4-5-7-17(15)23-19(24)11-26-20(25)13(3)27-18-9-8-14(21)10-16(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyYLQLSYBHWWMYGD-ZDUSSCGKSA-N
XLogP5.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate with MolForge

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2378781
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 2927512
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1322745
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 23764450
[2-(2,4-difluoroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872967
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872971
[2-(methylamino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862401
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-phenoxypropanoate
CID 2385789
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872991
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862687
[2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872964
[2-(2-iodoanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 42969953

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate (CID 7872987) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate is CC(C)c1ccccc1NC(=O)COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is YLQLSYBHWWMYGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-12(2)15-6-4-5-7-17(15)23-19(24)11-26-20(25)13(3)27-18-9-8-14(21)10-16(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,24)/t13-/m0/s1.
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 410.30 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 7872987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).