4-(2-acetyloxyethoxy)-3-bromobenzoic acid

C11H11BrO5 — CID 123879601

IUPAC4-(2-acetyloxyethoxy)-3-bromobenzoic acid
SMILESCC(=O)OCCOc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H11BrO5/c1-7(13)16-4-5-17-10-3-2-8(11(14)15)6-9(10)12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyILJMCNWIHSHFSO-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.09
Rot. Bonds5

About 4-(2-acetyloxyethoxy)-3-bromobenzoic acid

4-(2-acetyloxyethoxy)-3-bromobenzoic acid (PubChem CID 123879601) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is 4-(2-acetyloxyethoxy)-3-bromobenzoic acid.

Molecular Properties

Compound Name4-(2-acetyloxyethoxy)-3-bromobenzoic acid
PubChem CID123879601
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Name4-(2-acetyloxyethoxy)-3-bromobenzoic acid
SMILESCC(=O)OCCOc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H11BrO5/c1-7(13)16-4-5-17-10-3-2-8(11(14)15)6-9(10)12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyILJMCNWIHSHFSO-UHFFFAOYSA-N
XLogP2.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid
CID 54547953
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
3-bromo-4-(2-cyclobutylethoxy)benzoic acid
CID 106206434
3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 63050942
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
3-bromo-4-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyloxyethoxy)-3-bromobenzoic acid?
The IUPAC name of 4-(2-acetyloxyethoxy)-3-bromobenzoic acid (CID 123879601) is 4-(2-acetyloxyethoxy)-3-bromobenzoic acid.
What is the SMILES notation for 4-(2-acetyloxyethoxy)-3-bromobenzoic acid?
The canonical SMILES for 4-(2-acetyloxyethoxy)-3-bromobenzoic acid is CC(=O)OCCOc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 4-(2-acetyloxyethoxy)-3-bromobenzoic acid?
The InChIKey is ILJMCNWIHSHFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c1-7(13)16-4-5-17-10-3-2-8(11(14)15)6-9(10)12/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-(2-acetyloxyethoxy)-3-bromobenzoic acid?
4-(2-acetyloxyethoxy)-3-bromobenzoic acid has a molecular weight of 303.11 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyloxyethoxy)-3-bromobenzoic acid is sourced from PubChem (CID 123879601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).