methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate

C20H22BrNO4 — CID 7707998

IUPACmethyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1
InChIInChI=1S/C20H22BrNO4/c1-20(2,3)16-11-14(21)7-10-17(16)26-12-18(23)22-15-8-5-13(6-9-15)19(24)25-4/h5-11H,12H2,1-4H3,(H,22,23)
InChIKeyRUDZOZUISAWOPT-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.55
Rot. Bonds5

About methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate

methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate (PubChem CID 7707998) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
PubChem CID7707998
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Namemethyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1
InChIInChI=1S/C20H22BrNO4/c1-20(2,3)16-11-14(21)7-10-17(16)26-12-18(23)22-15-8-5-13(6-9-15)19(24)25-4/h5-11H,12H2,1-4H3,(H,22,23)
InChIKeyRUDZOZUISAWOPT-UHFFFAOYSA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 7721081
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 19166259
2-(4-bromo-2-tert-butylphenoxy)-N-(4-chlorophenyl)acetamide
CID 7721430
4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 17196833
2-(4-bromo-2-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 1184414
3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzamide
CID 26160615
2-(4-bromo-2-tert-butylphenoxy)-N-(4-hexoxyphenyl)acetamide
CID 17051658
4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 28638470
2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 17051609
propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate
CID 17356495
2-(4-bromo-2-tert-butylphenoxy)-N-(4-bromo-2-methylphenyl)acetamide
CID 19227918

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate (CID 7707998) is methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate?
The InChIKey is RUDZOZUISAWOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-20(2,3)16-11-14(21)7-10-17(16)26-12-18(23)22-15-8-5-13(6-9-15)19(24)25-4/h5-11H,12H2,1-4H3,(H,22,23).
What are the key properties of methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate?
methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate has a molecular weight of 420.30 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 7707998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).