[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate

C16H13ClFNO3 — CID 9386578

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H13ClFNO3/c1-10-2-3-11(8-14(10)18)16(21)22-9-15(20)19-13-6-4-12(17)5-7-13/h2-8H,9H2,1H3,(H,19,20)
InChIKeyBZWPQKUJLMFGNE-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.58
Rot. Bonds4

About [2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386578) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386578
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H13ClFNO3/c1-10-2-3-11(8-14(10)18)16(21)22-9-15(20)19-13-6-4-12(17)5-7-13/h2-8H,9H2,1H3,(H,19,20)
InChIKeyBZWPQKUJLMFGNE-UHFFFAOYSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802544
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386855
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386942
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823611

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386578) is [2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1F.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is BZWPQKUJLMFGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c1-10-2-3-11(8-14(10)18)16(21)22-9-15(20)19-13-6-4-12(17)5-7-13/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 321.74 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).