[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate

C18H15ClN2O3 — CID 4801753

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCc1ccccc1
InChIInChI=1S/C18H15ClN2O3/c19-15-8-7-14(11-20)16(10-15)21-17(22)12-24-18(23)9-6-13-4-2-1-3-5-13/h1-5,7-8,10H,6,9,12H2,(H,21,22)
InChIKeyXNPSICMFYMJVEC-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.33
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 4801753) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
PubChem CID4801753
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCc1ccccc1
InChIInChI=1S/C18H15ClN2O3/c19-15-8-7-14(11-20)16(10-15)21-17(22)12-24-18(23)9-6-13-4-2-1-3-5-13/h1-5,7-8,10H,6,9,12H2,(H,21,22)
InChIKeyXNPSICMFYMJVEC-UHFFFAOYSA-N
XLogP3.33
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564022
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 9272250
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
N-(5-chloro-2-cyanophenyl)-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 7643107
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829250
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903866
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2391818
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918767
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662787
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401217

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate (CID 4801753) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCc1ccccc1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is XNPSICMFYMJVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c19-15-8-7-14(11-20)16(10-15)21-17(22)12-24-18(23)9-6-13-4-2-1-3-5-13/h1-5,7-8,10H,6,9,12H2,(H,21,22).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 342.78 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 4801753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).