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

C17H16BrNO4 — CID 36531543

IUPACmethyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccccc2C)c(Br)c1
InChIInChI=1S/C17H16BrNO4/c1-11-5-3-4-6-14(11)19-16(20)10-23-15-8-7-12(9-13(15)18)17(21)22-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyHWRAKIFFSSQGGF-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.56
Rot. Bonds5

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

methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate (PubChem CID 36531543) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
PubChem CID36531543
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Namemethyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccccc2C)c(Br)c1
InChIInChI=1S/C17H16BrNO4/c1-11-5-3-4-6-14(11)19-16(20)10-23-15-8-7-12(9-13(15)18)17(21)22-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyHWRAKIFFSSQGGF-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 36940941
methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate
CID 36941226
methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate
CID 36943388
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate
CID 36533845
methyl 3-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 7840872
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330
methyl 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
CID 1213645
3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 45447437
3-bromo-4-methoxy-N-(2-methylphenyl)benzamide
CID 798203
methyl 3-[[2-(2-cyanophenoxy)acetyl]amino]-4-methylbenzoate
CID 7382502
methyl 4-chloro-3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoate
CID 8909813

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate (CID 36531543) is methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2ccccc2C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate?
The InChIKey is HWRAKIFFSSQGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-11-5-3-4-6-14(11)19-16(20)10-23-15-8-7-12(9-13(15)18)17(21)22-2/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate?
methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate has a molecular weight of 378.22 g/mol, XLogP of 3.56, 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-(2-methylanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 36531543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).