[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

C20H16ClN3O4 — CID 8856691

IUPAC[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H16ClN3O4/c1-12(19(25)24-16-6-5-15(11-23)18(21)9-16)28-20(26)13(2)27-17-7-3-14(10-22)4-8-17/h3-9,12-13H,1-2H3,(H,24,25)/t12-,13+/m1/s1
InChIKeyIOYVZHWRHOZPAP-OLZOCXBDSA-N
MW397.82 g/mol
LogP3.42
Rot. Bonds6

About [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 8856691) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID8856691
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H16ClN3O4/c1-12(19(25)24-16-6-5-15(11-23)18(21)9-16)28-20(26)13(2)27-17-7-3-14(10-22)4-8-17/h3-9,12-13H,1-2H3,(H,24,25)/t12-,13+/m1/s1
InChIKeyIOYVZHWRHOZPAP-OLZOCXBDSA-N
XLogP3.42
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate 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-(4-methylphenoxy)propanoate
CID 46622117
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855648
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977782
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977779
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855281
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856600
N-(3-chloro-4-cyanophenyl)-2-(4-methylsulfonylphenoxy)propanamide
CID 51236662
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-cyanophenoxy)propanamide
CID 42902010

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (CID 8856691) is [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is IOYVZHWRHOZPAP-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c1-12(19(25)24-16-6-5-15(11-23)18(21)9-16)28-20(26)13(2)27-17-7-3-14(10-22)4-8-17/h3-9,12-13H,1-2H3,(H,24,25)/t12-,13+/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 397.82 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8856691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).