3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol

C11H14BrClO4 — CID 171861224

IUPAC3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CBr)c(Cl)c1OC
InChIInChI=1S/C11H14BrClO4/c1-16-8-4-3-6(9(13)11(8)17-2)10(15)7(14)5-12/h3-4,7,10,14-15H,5H2,1-2H3
InChIKeyOXSBPVFAAXWRPE-UHFFFAOYSA-N
MW325.59 g/mol
LogP2.15
Rot. Bonds5

About 3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol

3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol (PubChem CID 171861224) has the molecular formula C11H14BrClO4 and a molecular weight of 325.59 g/mol. Its IUPAC name is 3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
PubChem CID171861224
Molecular FormulaC11H14BrClO4
Molecular Weight325.59 g/mol
Exact Mass323.98
IUPAC Name3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CBr)c(Cl)c1OC
InChIInChI=1S/C11H14BrClO4/c1-16-8-4-3-6(9(13)11(8)17-2)10(15)7(14)5-12/h3-4,7,10,14-15H,5H2,1-2H3
InChIKeyOXSBPVFAAXWRPE-UHFFFAOYSA-N
XLogP2.15
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.59
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol
CID 171861207
2-amino-1-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 63630961
3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 171860275
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
3-amino-1-(2-chloro-3,4-dimethoxyphenyl)propan-1-ol
CID 79138086
1-(2-chloro-3,4-dimethoxyphenyl)-2-propan-2-yloxyethanol
CID 79566842
(4-bromothiophen-3-yl)-(2-chloro-3,4-dimethoxyphenyl)methanol
CID 79596576
3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
CID 171859876
(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171261628
(2-chloro-3,4-dimethoxyphenyl)-(2,5-dichlorophenyl)methanol
CID 63895329
3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 171861146
3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol
CID 103377157

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol (CID 171861224) is 3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol is COc1ccc(C(O)C(O)CBr)c(Cl)c1OC.
What is the InChIKey of 3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol?
The InChIKey is OXSBPVFAAXWRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO4/c1-16-8-4-3-6(9(13)11(8)17-2)10(15)7(14)5-12/h3-4,7,10,14-15H,5H2,1-2H3.
What are the key properties of 3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol?
3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol has a molecular weight of 325.59 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171861224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).