[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate

C19H19Cl2NO4 — CID 9139949

IUPAC[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccccc1OCCC(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2NO4/c1-12-5-3-4-6-17(12)25-10-9-18(23)26-13(2)19(24)22-16-8-7-14(20)11-15(16)21/h3-8,11,13H,9-10H2,1-2H3,(H,22,24)/t13-/m0/s1
InChIKeyQXJDGAVCHLLULV-ZDUSSCGKSA-N
MW396.27 g/mol
LogP4.64
Rot. Bonds7

About [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate (PubChem CID 9139949) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
PubChem CID9139949
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccccc1OCCC(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2NO4/c1-12-5-3-4-6-17(12)25-10-9-18(23)26-13(2)19(24)22-16-8-7-14(20)11-15(16)21/h3-8,11,13H,9-10H2,1-2H3,(H,22,24)/t13-/m0/s1
InChIKeyQXJDGAVCHLLULV-ZDUSSCGKSA-N
XLogP4.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139775
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139334
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 55418195
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 46618877
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46620180
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 46672181
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274542
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 46789645
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 9140008
N-(2,4-dichlorophenyl)-2-(2-methylphenoxy)butanamide
CID 4931772
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 46827079

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate?
The IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate (CID 9139949) is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate.
What is the SMILES notation for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate?
The canonical SMILES for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate is Cc1ccccc1OCCC(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate?
The InChIKey is QXJDGAVCHLLULV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c1-12-5-3-4-6-17(12)25-10-9-18(23)26-13(2)19(24)22-16-8-7-14(20)11-15(16)21/h3-8,11,13H,9-10H2,1-2H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate?
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate has a molecular weight of 396.27 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate is sourced from PubChem (CID 9139949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).