methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate

C18H17FN2O4 — CID 113176131

IUPACmethyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)Nc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C18H17FN2O4/c1-12(22)21(16-6-4-3-5-15(16)18(24)25-2)11-17(23)20-14-9-7-13(19)8-10-14/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyXJTXSWQDFGRJQU-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.60
Rot. Bonds5

About methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate

methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate (PubChem CID 113176131) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
PubChem CID113176131
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Namemethyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)Nc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C18H17FN2O4/c1-12(22)21(16-6-4-3-5-15(16)18(24)25-2)11-17(23)20-14-9-7-13(19)8-10-14/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyXJTXSWQDFGRJQU-UHFFFAOYSA-N
XLogP2.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
CID 113176183
methyl 2-[acetyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 113176144
methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 113176174
methyl 2-[acetyl-[2-(2-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176130
methyl 2-[acetyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 113176078
methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
CID 113131308
methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate
CID 113180607
2-(N-acetyl-4-fluoroanilino)-N-(4-fluorophenyl)acetamide
CID 113171016
methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate
CID 113176114
2-(N-acetyl-2-fluoroanilino)-N-(4-methylphenyl)acetamide
CID 113170796
ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 113180608
2-(N-acetyl-2,6-difluoroanilino)-N-(4-fluorophenyl)acetamide
CID 113181479

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate (CID 113176131) is methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccccc1N(CC(=O)Nc1ccc(F)cc1)C(C)=O.
What is the InChIKey of methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is XJTXSWQDFGRJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-12(22)21(16-6-4-3-5-15(16)18(24)25-2)11-17(23)20-14-9-7-13(19)8-10-14/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate?
methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 344.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).