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

C21H24BrNO4 — CID 19171971

IUPACethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1C(C)(C)C
InChIInChI=1S/C21H24BrNO4/c1-5-26-20(25)15-8-6-7-9-17(15)23-19(24)13-27-18-11-10-14(22)12-16(18)21(2,3)4/h6-12H,5,13H2,1-4H3,(H,23,24)
InChIKeyREQVKQWMFPKKAQ-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.94
Rot. Bonds6

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

ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate (PubChem CID 19171971) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
PubChem CID19171971
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Nameethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1C(C)(C)C
InChIInChI=1S/C21H24BrNO4/c1-5-26-20(25)15-8-6-7-9-17(15)23-19(24)13-27-18-11-10-14(22)12-16(18)21(2,3)4/h6-12H,5,13H2,1-4H3,(H,23,24)
InChIKeyREQVKQWMFPKKAQ-UHFFFAOYSA-N
XLogP4.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]amino]benzoate
CID 35270938
2-(4-bromo-2-tert-butylphenoxy)-N-(2-ethoxyphenyl)acetamide
CID 1184481
methyl 2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]benzoate
CID 19169245
2-(4-bromo-2-tert-butylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 17051639
2-(4-bromo-2-tert-butylphenoxy)-N-(4-bromo-2-methylphenyl)acetamide
CID 19227918
2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 17051643
ethyl 2-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 724647
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
2-(4-bromo-2-tert-butylphenoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 17051590
N-tert-butyl-2-[[2-(2,4-dibromophenoxy)acetyl]amino]benzamide
CID 4936441
4-[2-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 17051812
ethyl 2-[[2-(2-acetyl-4-chlorophenoxy)acetyl]amino]benzoate
CID 7167831

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate (CID 19171971) is ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1C(C)(C)C.
What is the InChIKey of ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate?
The InChIKey is REQVKQWMFPKKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-5-26-20(25)15-8-6-7-9-17(15)23-19(24)13-27-18-11-10-14(22)12-16(18)21(2,3)4/h6-12H,5,13H2,1-4H3,(H,23,24).
What are the key properties of ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate?
ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate has a molecular weight of 434.33 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19171971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).