(2-acetamido-5-bromo-4-tert-butylphenyl) acetate

C14H18BrNO3 — CID 156745612

IUPAC(2-acetamido-5-bromo-4-tert-butylphenyl) acetate
SMILESCC(=O)Nc1cc(C(C)(C)C)c(Br)cc1OC(C)=O
InChIInChI=1S/C14H18BrNO3/c1-8(17)16-12-6-10(14(3,4)5)11(15)7-13(12)19-9(2)18/h6-7H,1-5H3,(H,16,17)
InChIKeyMJIUUEWHWDLQLX-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.63
Rot. Bonds2

About (2-acetamido-5-bromo-4-tert-butylphenyl) acetate

(2-acetamido-5-bromo-4-tert-butylphenyl) acetate (PubChem CID 156745612) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (2-acetamido-5-bromo-4-tert-butylphenyl) acetate.

Molecular Properties

Compound Name(2-acetamido-5-bromo-4-tert-butylphenyl) acetate
PubChem CID156745612
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(2-acetamido-5-bromo-4-tert-butylphenyl) acetate
SMILESCC(=O)Nc1cc(C(C)(C)C)c(Br)cc1OC(C)=O
InChIInChI=1S/C14H18BrNO3/c1-8(17)16-12-6-10(14(3,4)5)11(15)7-13(12)19-9(2)18/h6-7H,1-5H3,(H,16,17)
InChIKeyMJIUUEWHWDLQLX-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetamido-4,5-dimethoxyphenyl) acetate
CID 102408596
N-(2-bromo-5-tert-butyl-4-chlorophenyl)acetamide
CID 151119014
N-[2-acetamido-4-bromo-5-(trifluoromethyl)phenyl]acetamide
CID 170906918
N-(2-bromo-5-tert-butylphenyl)acetamide
CID 146504103
(5-bromo-2,4-dichlorophenyl) acetate
CID 70269521
N-(5-bromo-4-chloro-2-methoxyphenyl)acetamide
CID 171363899
(2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate
CID 15173675
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
[4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate
CID 160643930
N-(5-bromo-4-methoxy-2-methylphenyl)acetamide
CID 66766852
N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
(2-acetamido-5-tert-butyl-3-nitrophenyl) acetate
CID 20513321

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-5-bromo-4-tert-butylphenyl) acetate?
The IUPAC name of (2-acetamido-5-bromo-4-tert-butylphenyl) acetate (CID 156745612) is (2-acetamido-5-bromo-4-tert-butylphenyl) acetate.
What is the SMILES notation for (2-acetamido-5-bromo-4-tert-butylphenyl) acetate?
The canonical SMILES for (2-acetamido-5-bromo-4-tert-butylphenyl) acetate is CC(=O)Nc1cc(C(C)(C)C)c(Br)cc1OC(C)=O.
What is the InChIKey of (2-acetamido-5-bromo-4-tert-butylphenyl) acetate?
The InChIKey is MJIUUEWHWDLQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-8(17)16-12-6-10(14(3,4)5)11(15)7-13(12)19-9(2)18/h6-7H,1-5H3,(H,16,17).
What are the key properties of (2-acetamido-5-bromo-4-tert-butylphenyl) acetate?
(2-acetamido-5-bromo-4-tert-butylphenyl) acetate has a molecular weight of 328.21 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-5-bromo-4-tert-butylphenyl) acetate is sourced from PubChem (CID 156745612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).