[1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate

C11H12BrClO3 — CID 68966145

IUPAC[1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate
SMILESCC(=O)OC(CBr)Cc1cc(Cl)ccc1O
InChIInChI=1S/C11H12BrClO3/c1-7(14)16-10(6-12)5-8-4-9(13)2-3-11(8)15/h2-4,10,15H,5-6H2,1H3
InChIKeyMIZNQJNBBPIMIN-UHFFFAOYSA-N
MW307.57 g/mol
LogP2.91
Rot. Bonds4

About [1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate

[1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate (PubChem CID 68966145) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is [1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate
PubChem CID68966145
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Name[1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate
SMILESCC(=O)OC(CBr)Cc1cc(Cl)ccc1O
InChIInChI=1S/C11H12BrClO3/c1-7(14)16-10(6-12)5-8-4-9(13)2-3-11(8)15/h2-4,10,15H,5-6H2,1H3
InChIKeyMIZNQJNBBPIMIN-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol
CID 68964589
[(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate
CID 69247548
4-chloro-2-(2-methylprop-2-enyl)phenol
CID 57370913
2-(bromomethyl)-4-chlorophenol
CID 67740326
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate
CID 43726101
1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one
CID 134616753
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]propanoate
CID 54960730
methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 61142716
(5-chloro-2-hydroxyphenyl)methyl-methanidylazanium
CID 58907459
[(1R)-1-(4-chloro-2-pyridinyl)ethyl] acetate
CID 101372660
1-[1-(5-chloro-2-hydroxyphenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 84751510

Frequently Asked Questions

What is the IUPAC name of [1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate?
The IUPAC name of [1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate (CID 68966145) is [1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate.
What is the SMILES notation for [1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate?
The canonical SMILES for [1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate is CC(=O)OC(CBr)Cc1cc(Cl)ccc1O.
What is the InChIKey of [1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate?
The InChIKey is MIZNQJNBBPIMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c1-7(14)16-10(6-12)5-8-4-9(13)2-3-11(8)15/h2-4,10,15H,5-6H2,1H3.
What are the key properties of [1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate?
[1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate has a molecular weight of 307.57 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate is sourced from PubChem (CID 68966145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).