[2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate

C18H18FNO3 — CID 4138997

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H18FNO3/c1-2-16(13-6-4-3-5-7-13)18(22)23-12-17(21)20-15-10-8-14(19)9-11-15/h3-11,16H,2,12H2,1H3,(H,20,21)
InChIKeyDTCXGNNNNVGIRA-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.50
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate

[2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate (PubChem CID 4138997) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate
PubChem CID4138997
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H18FNO3/c1-2-16(13-6-4-3-5-7-13)18(22)23-12-17(21)20-15-10-8-14(19)9-11-15/h3-11,16H,2,12H2,1H3,(H,20,21)
InChIKeyDTCXGNNNNVGIRA-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4-Fluorophenyl)carbamoyl]methyl 3-cyclopentylpropanoate
CID 2338160
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 2-cyclopentylacetate
CID 2343268
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2380295
[2-(N-ethylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2391741
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 2416940
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2425033
[2-(2-Fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4230491
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4348741
[2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl] cyclohexanecarboxylate
CID 8220578
[2-(2-Ethyl-6-methylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 8233956
[2-(3-Methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 9110341
[2-(3-Fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16304554

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate (CID 4138997) is [2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate?
The InChIKey is DTCXGNNNNVGIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-2-16(13-6-4-3-5-7-13)18(22)23-12-17(21)20-15-10-8-14(19)9-11-15/h3-11,16H,2,12H2,1H3,(H,20,21).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate?
[2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate has a molecular weight of 315.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 4138997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).