[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate

C19H17ClN2O4 — CID 7555603

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H17ClN2O4/c1-2-17(26-15-6-4-3-5-7-15)19(24)25-12-18(23)22-14-9-8-13(11-21)16(20)10-14/h3-10,17H,2,12H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyKQGQARHRLFIMCG-QGZVFWFLSA-N
MW372.81 g/mol
LogP3.55
Rot. Bonds7

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate (PubChem CID 7555603) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
PubChem CID7555603
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H17ClN2O4/c1-2-17(26-15-6-4-3-5-7-15)19(24)25-12-18(23)22-14-9-8-13(11-21)16(20)10-14/h3-10,17H,2,12H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyKQGQARHRLFIMCG-QGZVFWFLSA-N
XLogP3.55
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833499
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233309
ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate
CID 7233328
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2R)-2-phenoxybutanoate
CID 7229828
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7555744
2-(2-aminoethoxy)-N-(3-chloro-4-cyanophenyl)acetamide
CID 79463983
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703794
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7229805
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840025

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate (CID 7555603) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate is CC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The InChIKey is KQGQARHRLFIMCG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-2-17(26-15-6-4-3-5-7-15)19(24)25-12-18(23)22-14-9-8-13(11-21)16(20)10-14/h3-10,17H,2,12H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate has a molecular weight of 372.81 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate is sourced from PubChem (CID 7555603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).