[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

C19H16Cl2N2O4 — CID 8855281

IUPAC[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](OC(=O)[C@H](C)Oc1ccc(C#N)cc1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H16Cl2N2O4/c1-11(18(24)23-17-15(20)4-3-5-16(17)21)27-19(25)12(2)26-14-8-6-13(10-22)7-9-14/h3-9,11-12H,1-2H3,(H,23,24)/t11-,12-/m0/s1
InChIKeyUMUNSWAUZZRHTK-RYUDHWBXSA-N
MW407.25 g/mol
LogP4.20
Rot. Bonds6

About [(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 8855281) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is [(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID8855281
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Name[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](OC(=O)[C@H](C)Oc1ccc(C#N)cc1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H16Cl2N2O4/c1-11(18(24)23-17-15(20)4-3-5-16(17)21)27-19(25)12(2)26-14-8-6-13(10-22)7-9-14/h3-9,11-12H,1-2H3,(H,23,24)/t11-,12-/m0/s1
InChIKeyUMUNSWAUZZRHTK-RYUDHWBXSA-N
XLogP4.20
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855488
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855648
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855456
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983734
[(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)-2-(4-chlorophenoxy)-N-(2,6-dichlorophenyl)propanamide
CID 124506694

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (CID 8855281) is [(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](OC(=O)[C@H](C)Oc1ccc(C#N)cc1)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is UMUNSWAUZZRHTK-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c1-11(18(24)23-17-15(20)4-3-5-16(17)21)27-19(25)12(2)26-14-8-6-13(10-22)7-9-14/h3-9,11-12H,1-2H3,(H,23,24)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 407.25 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8855281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).