[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate

C17H15ClFNO3 — CID 2427105

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(COC(=O)CCc1ccccc1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H15ClFNO3/c18-14-10-13(19)7-8-15(14)20-16(21)11-23-17(22)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H,20,21)
InChIKeyPLBKOTYLEMMDBI-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.59
Rot. Bonds6

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 2427105) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate
PubChem CID2427105
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(COC(=O)CCc1ccccc1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H15ClFNO3/c18-14-10-13(19)7-8-15(14)20-16(21)11-23-17(22)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H,20,21)
InChIKeyPLBKOTYLEMMDBI-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2380295
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2425033
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2431096
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 3966473
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4348199
1-(4-Fluoroanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979310
[2-(2-Methylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 1690080
[2-(4-Methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2335004
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2335922
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2355202
[2-(4-Ethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2356404
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2359467

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate (CID 2427105) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate is O=C(COC(=O)CCc1ccccc1)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is PLBKOTYLEMMDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c18-14-10-13(19)7-8-15(14)20-16(21)11-23-17(22)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H,20,21).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 335.76 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 2427105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).