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

C18H15ClN2O4 — CID 7833499

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H15ClN2O4/c1-12(25-15-5-3-2-4-6-15)18(23)24-11-17(22)21-14-8-7-13(10-20)16(19)9-14/h2-9,12H,11H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyIOBYZJWBFZQIOA-GFCCVEGCSA-N
MW358.78 g/mol
LogP3.16
Rot. Bonds6

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

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate (PubChem CID 7833499) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
PubChem CID7833499
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H15ClN2O4/c1-12(25-15-5-3-2-4-6-15)18(23)24-11-17(22)21-14-8-7-13(10-20)16(19)9-14/h2-9,12H,11H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyIOBYZJWBFZQIOA-GFCCVEGCSA-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

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555603
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8938076
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833680
[2-oxo-2-(4-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977850
dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 55315340
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-(3-acetylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984052
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate (CID 7833499) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate is C[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-phenoxypropanoate?
The InChIKey is IOBYZJWBFZQIOA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-12(25-15-5-3-2-4-6-15)18(23)24-11-17(22)21-14-8-7-13(10-20)16(19)9-14/h2-9,12H,11H2,1H3,(H,21,22)/t12-/m1/s1.
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate 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 [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate is sourced from PubChem (CID 7833499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).