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

C13H19BrO4 — CID 141267189

IUPAC2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol
SMILESCCC(O)C(CO)c1ccc(OC)c(OC)c1Br
InChIInChI=1S/C13H19BrO4/c1-4-10(16)9(7-15)8-5-6-11(17-2)13(18-3)12(8)14/h5-6,9-10,15-16H,4,7H2,1-3H3
InChIKeyUAXTXKYFDHENLX-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.31
Rot. Bonds6

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

2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol (PubChem CID 141267189) has the molecular formula C13H19BrO4 and a molecular weight of 319.20 g/mol. Its IUPAC name is 2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol.

Molecular Properties

Compound Name2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol
PubChem CID141267189
Molecular FormulaC13H19BrO4
Molecular Weight319.20 g/mol
Exact Mass318.05
IUPAC Name2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol
SMILESCCC(O)C(CO)c1ccc(OC)c(OC)c1Br
InChIInChI=1S/C13H19BrO4/c1-4-10(16)9(7-15)8-5-6-11(17-2)13(18-3)12(8)14/h5-6,9-10,15-16H,4,7H2,1-3H3
InChIKeyUAXTXKYFDHENLX-UHFFFAOYSA-N
XLogP2.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(3-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714339
2-bromo-3-(1-hydroxypropyl)-6-methoxyphenol
CID 83951172
ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate
CID 103523779
1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol
CID 103524083
(2R)-2-amino-2-(2,3,4-trimethoxyphenyl)ethanol
CID 42579797
3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
CID 171861224
1-(4-methoxynaphthalen-1-yl)propane-1,2,3-triol
CID 170818647
2-(3-bromo-2-fluoro-4-methoxyphenyl)propan-1-ol
CID 117411724
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
1-(2-ethyl-3,4-dimethoxyphenyl)ethanol
CID 84677809
6-(1-hydroxypropan-2-yl)-2,3-dimethoxyphenol
CID 117303009
2-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-ol
CID 116964236

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol?
The IUPAC name of 2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol (CID 141267189) is 2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol.
What is the SMILES notation for 2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol?
The canonical SMILES for 2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol is CCC(O)C(CO)c1ccc(OC)c(OC)c1Br.
What is the InChIKey of 2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol?
The InChIKey is UAXTXKYFDHENLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO4/c1-4-10(16)9(7-15)8-5-6-11(17-2)13(18-3)12(8)14/h5-6,9-10,15-16H,4,7H2,1-3H3.
What are the key properties of 2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol?
2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol has a molecular weight of 319.20 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,4-dimethoxyphenyl)pentane-1,3-diol is sourced from PubChem (CID 141267189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).