ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate

C19H20BrNO4 — CID 3337210

IUPACethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C19H20BrNO4/c1-4-24-19(23)14-5-7-16(8-6-14)21-17(22)11-25-18-12(2)9-15(20)10-13(18)3/h5-10H,4,11H2,1-3H3,(H,21,22)
InChIKeyIKOWPZYKMZLRCX-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.26
Rot. Bonds6

About ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate

ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate (PubChem CID 3337210) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
PubChem CID3337210
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Nameethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C19H20BrNO4/c1-4-24-19(23)14-5-7-16(8-6-14)21-17(22)11-25-18-12(2)9-15(20)10-13(18)3/h5-10H,4,11H2,1-3H3,(H,21,22)
InChIKeyIKOWPZYKMZLRCX-UHFFFAOYSA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932710
4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
CID 17196160
4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid
CID 28676661
propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3361154
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-pentoxyphenyl)acetamide
CID 19175449
4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 17205058
2-(4-bromo-2,6-dimethylphenoxy)-N-[4-(2-methylprop-2-enoxy)phenyl]acetamide
CID 17097648
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
CID 5254135
2-(4-bromo-2,6-dimethylphenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 19175722
ethyl 4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]benzoate
CID 34568390

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate (CID 3337210) is ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2c(C)cc(Br)cc2C)cc1.
What is the InChIKey of ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate?
The InChIKey is IKOWPZYKMZLRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-4-24-19(23)14-5-7-16(8-6-14)21-17(22)11-25-18-12(2)9-15(20)10-13(18)3/h5-10H,4,11H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate?
ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate has a molecular weight of 406.28 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 3337210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).