3-(4-acetyloxyphenyl)-3-bromopropanoic acid

C11H11BrO4 — CID 164670147

IUPAC3-(4-acetyloxyphenyl)-3-bromopropanoic acid
SMILESCC(=O)Oc1ccc(C(Br)CC(=O)O)cc1
InChIInChI=1S/C11H11BrO4/c1-7(13)16-9-4-2-8(3-5-9)10(12)6-11(14)15/h2-5,10H,6H2,1H3,(H,14,15)
InChIKeyDILYUQYLRGROIB-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.52
Rot. Bonds4

About 3-(4-acetyloxyphenyl)-3-bromopropanoic acid

3-(4-acetyloxyphenyl)-3-bromopropanoic acid (PubChem CID 164670147) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 3-(4-acetyloxyphenyl)-3-bromopropanoic acid.

Molecular Properties

Compound Name3-(4-acetyloxyphenyl)-3-bromopropanoic acid
PubChem CID164670147
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name3-(4-acetyloxyphenyl)-3-bromopropanoic acid
SMILESCC(=O)Oc1ccc(C(Br)CC(=O)O)cc1
InChIInChI=1S/C11H11BrO4/c1-7(13)16-9-4-2-8(3-5-9)10(12)6-11(14)15/h2-5,10H,6H2,1H3,(H,14,15)
InChIKeyDILYUQYLRGROIB-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-bromo-3-phenylbutyl)phenyl] acetate
CID 153318188
3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid
CID 88745023
[4-(1,2,2-tribromoethyl)phenyl] acetate
CID 175423207
[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
CID 10622623
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
CID 89023639
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
CID 171229428
[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate
CID 122519114

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxyphenyl)-3-bromopropanoic acid?
The IUPAC name of 3-(4-acetyloxyphenyl)-3-bromopropanoic acid (CID 164670147) is 3-(4-acetyloxyphenyl)-3-bromopropanoic acid.
What is the SMILES notation for 3-(4-acetyloxyphenyl)-3-bromopropanoic acid?
The canonical SMILES for 3-(4-acetyloxyphenyl)-3-bromopropanoic acid is CC(=O)Oc1ccc(C(Br)CC(=O)O)cc1.
What is the InChIKey of 3-(4-acetyloxyphenyl)-3-bromopropanoic acid?
The InChIKey is DILYUQYLRGROIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-7(13)16-9-4-2-8(3-5-9)10(12)6-11(14)15/h2-5,10H,6H2,1H3,(H,14,15).
What are the key properties of 3-(4-acetyloxyphenyl)-3-bromopropanoic acid?
3-(4-acetyloxyphenyl)-3-bromopropanoic acid has a molecular weight of 287.11 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyloxyphenyl)-3-bromopropanoic acid is sourced from PubChem (CID 164670147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).