[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate

C20H19ClN2O5 — CID 7856589

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
SMILESCCOc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H19ClN2O5/c1-2-26-17-5-3-4-6-18(17)27-10-9-20(25)28-13-19(24)23-15-8-7-14(12-22)16(21)11-15/h3-8,11H,2,9-10,13H2,1H3,(H,23,24)
InChIKeySARQPOSFZICJOE-UHFFFAOYSA-N
MW402.83 g/mol
LogP3.56
Rot. Bonds9

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate (PubChem CID 7856589) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
PubChem CID7856589
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
SMILESCCOc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H19ClN2O5/c1-2-26-17-5-3-4-6-18(17)27-10-9-20(25)28-13-19(24)23-15-8-7-14(12-22)16(21)11-15/h3-8,11H,2,9-10,13H2,1H3,(H,23,24)
InChIKeySARQPOSFZICJOE-UHFFFAOYSA-N
XLogP3.56
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(4-fluoroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856676
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967515
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 9272250
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 18271373
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate
CID 42965974
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703794
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731140
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 9272266
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8922452

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate (CID 7856589) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate is CCOc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate?
The InChIKey is SARQPOSFZICJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-2-26-17-5-3-4-6-18(17)27-10-9-20(25)28-13-19(24)23-15-8-7-14(12-22)16(21)11-15/h3-8,11H,2,9-10,13H2,1H3,(H,23,24).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate has a molecular weight of 402.83 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate is sourced from PubChem (CID 7856589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).