4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol

C12H17BrO4 — CID 171892304

IUPAC4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
SMILESCOc1cc(OC)cc(C(O)C(O)CCBr)c1
InChIInChI=1S/C12H17BrO4/c1-16-9-5-8(6-10(7-9)17-2)12(15)11(14)3-4-13/h5-7,11-12,14-15H,3-4H2,1-2H3
InChIKeyGESARVKXIFBVJY-UHFFFAOYSA-N
MW305.17 g/mol
LogP1.88
Rot. Bonds6

About 4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol

4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol (PubChem CID 171892304) has the molecular formula C12H17BrO4 and a molecular weight of 305.17 g/mol. Its IUPAC name is 4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
PubChem CID171892304
Molecular FormulaC12H17BrO4
Molecular Weight305.17 g/mol
Exact Mass304.03
IUPAC Name4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
SMILESCOc1cc(OC)cc(C(O)C(O)CCBr)c1
InChIInChI=1S/C12H17BrO4/c1-16-9-5-8(6-10(7-9)17-2)12(15)11(14)3-4-13/h5-7,11-12,14-15H,3-4H2,1-2H3
InChIKeyGESARVKXIFBVJY-UHFFFAOYSA-N
XLogP1.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 51.88
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-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
CID 171862328
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
1-(3-amino-5-methoxyphenyl)propane-1,2,3-triol
CID 170817963
4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171891906
4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol
CID 171892306
4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
CID 171891786
1-(3,5-dimethoxyphenyl)-3-ethylpentane-1,2-diol
CID 103459693
4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892884
1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457152
1-(3-methoxyphenyl)butane-1,2,4-triol
CID 171871929
1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol
CID 171891706
1-(3,5-dimethoxyphenyl)propan-1-ol
CID 42957590

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol (CID 171892304) is 4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol is COc1cc(OC)cc(C(O)C(O)CCBr)c1.
What is the InChIKey of 4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol?
The InChIKey is GESARVKXIFBVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO4/c1-16-9-5-8(6-10(7-9)17-2)12(15)11(14)3-4-13/h5-7,11-12,14-15H,3-4H2,1-2H3.
What are the key properties of 4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol?
4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol has a molecular weight of 305.17 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol is sourced from PubChem (CID 171892304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).