[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate

C18H15ClN2O4 — CID 8909261

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccccc1Cl)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H15ClN2O4/c1-12(18(23)21-14-6-4-5-13(9-14)10-20)25-17(22)11-24-16-8-3-2-7-15(16)19/h2-9,12H,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyNWHLYCGASXWIOZ-LBPRGKRZSA-N
MW358.78 g/mol
LogP3.16
Rot. Bonds6

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate (PubChem CID 8909261) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
PubChem CID8909261
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccccc1Cl)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H15ClN2O4/c1-12(18(23)21-14-6-4-5-13(9-14)10-20)25-17(22)11-24-16-8-3-2-7-15(16)19/h2-9,12H,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyNWHLYCGASXWIOZ-LBPRGKRZSA-N
XLogP3.16
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46617467
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632549
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 16532557
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 23737319
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914655
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855709
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275716
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227791
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661272
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 2553969

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate (CID 8909261) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate is C[C@H](OC(=O)COc1ccccc1Cl)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate?
The InChIKey is NWHLYCGASXWIOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-12(18(23)21-14-6-4-5-13(9-14)10-20)25-17(22)11-24-16-8-3-2-7-15(16)19/h2-9,12H,11H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate has a molecular weight of 358.78 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate is sourced from PubChem (CID 8909261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).