[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate

C19H16Cl2N2O4 — CID 7862555

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@H](OC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H16Cl2N2O4/c1-11(18(24)23-16-6-4-3-5-13(16)10-22)27-19(25)12(2)26-17-8-7-14(20)9-15(17)21/h3-9,11-12H,1-2H3,(H,23,24)/t11-,12-/m0/s1
InChIKeyGXWIBVXWCHVEEY-RYUDHWBXSA-N
MW407.25 g/mol
LogP4.20
Rot. Bonds6

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 7862555) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID7862555
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@H](OC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H16Cl2N2O4/c1-11(18(24)23-16-6-4-3-5-13(16)10-22)27-19(25)12(2)26-17-8-7-14(20)9-15(17)21/h3-9,11-12H,1-2H3,(H,23,24)/t11-,12-/m0/s1
InChIKeyGXWIBVXWCHVEEY-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-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate with MolForge

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862498
(2S)-N-(2-cyanophenyl)-2-(2,5-dichlorophenoxy)propanamide
CID 7613626
(2R)-2-(2-chloro-4-nitrophenoxy)-N-(2-cyanophenyl)propanamide
CID 7865952
(2R)-2-(2,4-dichlorophenoxy)-N-(2-fluorophenyl)propanamide
CID 881150
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 23958969
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 42973290
2-(3-chlorophenoxy)-N-(2-cyanophenyl)propanamide
CID 2943952
(2S)-2-(3-chlorophenoxy)-N-(2-cyanophenyl)propanamide
CID 894651
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821073
(2R)-2-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)propanamide
CID 785428
2-[2-(2,4-dichlorophenoxy)propanoylamino]benzamide
CID 3579546
2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzamide
CID 1335501

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate (CID 7862555) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate is C[C@H](OC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is GXWIBVXWCHVEEY-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c1-11(18(24)23-16-6-4-3-5-13(16)10-22)27-19(25)12(2)26-17-8-7-14(20)9-15(17)21/h3-9,11-12H,1-2H3,(H,23,24)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)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-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 7862555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).