methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate

C16H14FNO4 — CID 971840

IUPACmethyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C16H14FNO4/c1-21-16(20)11-6-8-12(9-7-11)22-10-15(19)18-14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyJIUVSZIGTBELLJ-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.63
Rot. Bonds5

About methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate

methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate (PubChem CID 971840) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
PubChem CID971840
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Namemethyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C16H14FNO4/c1-21-16(20)11-6-8-12(9-7-11)22-10-15(19)18-14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyJIUVSZIGTBELLJ-UHFFFAOYSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate (CID 971840) is methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2ccccc2F)cc1.
What is the InChIKey of methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The InChIKey is JIUVSZIGTBELLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-21-16(20)11-6-8-12(9-7-11)22-10-15(19)18-14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate has a molecular weight of 303.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 971840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).