4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol

C11H14BrClO3 — CID 171891906

IUPAC4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCBr)ccc1Cl
InChIInChI=1S/C11H14BrClO3/c1-16-10-6-7(2-3-8(10)13)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4-5H2,1H3
InChIKeyMIYATNWBGUUEBZ-UHFFFAOYSA-N
MW309.59 g/mol
LogP2.53
Rot. Bonds5

About 4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol

4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol (PubChem CID 171891906) has the molecular formula C11H14BrClO3 and a molecular weight of 309.59 g/mol. Its IUPAC name is 4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
PubChem CID171891906
Molecular FormulaC11H14BrClO3
Molecular Weight309.59 g/mol
Exact Mass307.98
IUPAC Name4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCBr)ccc1Cl
InChIInChI=1S/C11H14BrClO3/c1-16-10-6-7(2-3-8(10)13)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4-5H2,1H3
InChIKeyMIYATNWBGUUEBZ-UHFFFAOYSA-N
XLogP2.53
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171893697
4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol
CID 171892306
4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892884
1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-ol
CID 79699849
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
1-(4-chloro-3-methoxyphenyl)-2-methylpentan-1-ol
CID 79697692
1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171892331
3-amino-1-(4-chloro-3-methoxyphenyl)propan-1-ol
CID 84784431
1-(4-chloro-3-methoxyphenyl)-2-phenylpropan-1-ol
CID 79697411
4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
CID 171892304
4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene
CID 79700193
1-(4-chloro-3-methoxyphenyl)-3-methylbutan-1-ol
CID 79699856

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol (CID 171891906) is 4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol is COc1cc(C(O)C(O)CCBr)ccc1Cl.
What is the InChIKey of 4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol?
The InChIKey is MIYATNWBGUUEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO3/c1-16-10-6-7(2-3-8(10)13)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4-5H2,1H3.
What are the key properties of 4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol?
4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol has a molecular weight of 309.59 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol is sourced from PubChem (CID 171891906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).