methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate

C16H13BrFNO4 — CID 36533330

IUPACmethyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C16H13BrFNO4/c1-22-16(21)10-5-6-14(13(17)7-10)23-9-15(20)19-12-4-2-3-11(18)8-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyPXEDNRMHHFYKDH-UHFFFAOYSA-N
MW382.19 g/mol
LogP3.39
Rot. Bonds5

About methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate

methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate (PubChem CID 36533330) has the molecular formula C16H13BrFNO4 and a molecular weight of 382.19 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
PubChem CID36533330
Molecular FormulaC16H13BrFNO4
Molecular Weight382.19 g/mol
Exact Mass381.00
IUPAC Namemethyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C16H13BrFNO4/c1-22-16(21)10-5-6-14(13(17)7-10)23-9-15(20)19-12-4-2-3-11(18)8-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyPXEDNRMHHFYKDH-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2627534
methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201785
methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate
CID 36531767
3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707266
methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
CID 36531543
2-(2-bromo-4-fluorophenoxy)-N-(3-methylsulfonylphenyl)acetamide
CID 9354027
methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 36940941
2-(2-acetamido-5-acetylphenoxy)-N-(3-fluorophenyl)acetamide
CID 24534011
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
methyl 4-[[2-(3-fluorophenoxy)acetyl]amino]benzoate
CID 7834630
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(3-fluorophenyl)acetamide
CID 7568652

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate (CID 36533330) is methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2cccc(F)c2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate?
The InChIKey is PXEDNRMHHFYKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO4/c1-22-16(21)10-5-6-14(13(17)7-10)23-9-15(20)19-12-4-2-3-11(18)8-12/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate?
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate has a molecular weight of 382.19 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 36533330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).