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

C11H15BrO4 — CID 171860275

IUPAC3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CBr)c(OC)c1
InChIInChI=1S/C11H15BrO4/c1-15-7-3-4-8(10(5-7)16-2)11(14)9(13)6-12/h3-5,9,11,13-14H,6H2,1-2H3
InChIKeyXDXMKPBJXPCPAH-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.49
Rot. Bonds5

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

3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol (PubChem CID 171860275) has the molecular formula C11H15BrO4 and a molecular weight of 291.14 g/mol. Its IUPAC name is 3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
PubChem CID171860275
Molecular FormulaC11H15BrO4
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC Name3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CBr)c(OC)c1
InChIInChI=1S/C11H15BrO4/c1-15-7-3-4-8(10(5-7)16-2)11(14)9(13)6-12/h3-5,9,11,13-14H,6H2,1-2H3
InChIKeyXDXMKPBJXPCPAH-UHFFFAOYSA-N
XLogP1.49
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.49
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-(2-bromo-5-methoxyphenyl)propane-1,2-diol
CID 171861209
4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
CID 171879758
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
1-(2,5-dimethoxyphenyl)butane-1,2-diol
CID 103454612
3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
CID 171859876
3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
CID 171861224
3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
CID 171861137
1-(2,4-dimethoxyphenyl)-2-methoxy-3,3-dimethylbutan-1-ol
CID 116713087
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
1-(2,4-dimethoxyphenyl)-2-ethoxy-3,3-dimethylbutan-1-ol
CID 116713378
1-(2,4-dimethoxyphenyl)-2-(propan-2-ylamino)butan-1-ol
CID 82315275

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol (CID 171860275) is 3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol is COc1ccc(C(O)C(O)CBr)c(OC)c1.
What is the InChIKey of 3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol?
The InChIKey is XDXMKPBJXPCPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO4/c1-15-7-3-4-8(10(5-7)16-2)11(14)9(13)6-12/h3-5,9,11,13-14H,6H2,1-2H3.
What are the key properties of 3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol?
3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol has a molecular weight of 291.14 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171860275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).