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

C17H14BrF2NO5 — CID 36941226

IUPACmethyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccccc2OC(F)F)c(Br)c1
InChIInChI=1S/C17H14BrF2NO5/c1-24-16(23)10-6-7-13(11(18)8-10)25-9-15(22)21-12-4-2-3-5-14(12)26-17(19)20/h2-8,17H,9H2,1H3,(H,21,22)
InChIKeyICNDBLXICGLBSJ-UHFFFAOYSA-N
MW430.20 g/mol
LogP3.85
Rot. Bonds7

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

methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate (PubChem CID 36941226) has the molecular formula C17H14BrF2NO5 and a molecular weight of 430.20 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate
PubChem CID36941226
Molecular FormulaC17H14BrF2NO5
Molecular Weight430.20 g/mol
Exact Mass429.00
IUPAC Namemethyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccccc2OC(F)F)c(Br)c1
InChIInChI=1S/C17H14BrF2NO5/c1-24-16(23)10-6-7-13(11(18)8-10)25-9-15(22)21-12-4-2-3-5-14(12)26-17(19)20/h2-8,17H,9H2,1H3,(H,21,22)
InChIKeyICNDBLXICGLBSJ-UHFFFAOYSA-N
XLogP3.85
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.20
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
CID 36531543
methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 36940941
2-(4-bromo-2-fluorophenoxy)-N-[2-(difluoromethoxy)phenyl]acetamide
CID 26894979
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865
N-[2-(difluoromethoxy)phenyl]-2-(2-ethoxyphenoxy)acetamide
CID 7941491
methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate
CID 36943388
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
2-(2-bromo-4-tert-butylphenoxy)-N-(2-propan-2-yloxyphenyl)acetamide
CID 17150986
3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 45447437
methyl 3-methoxy-4-[2-oxo-2-(2-propoxyanilino)ethoxy]benzoate
CID 24571020
2-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzamide
CID 7278808

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate (CID 36941226) is methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC(F)F)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate?
The InChIKey is ICNDBLXICGLBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2NO5/c1-24-16(23)10-6-7-13(11(18)8-10)25-9-15(22)21-12-4-2-3-5-14(12)26-17(19)20/h2-8,17H,9H2,1H3,(H,21,22).
What are the key properties of methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate?
methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate has a molecular weight of 430.20 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 36941226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).