3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal

C12H15BrO4 — CID 117487905

IUPAC3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
SMILESCOc1cc(C(C)CC=O)c(O)c(Br)c1OC
InChIInChI=1S/C12H15BrO4/c1-7(4-5-14)8-6-9(16-2)12(17-3)10(13)11(8)15/h5-7,15H,4H2,1-3H3
InChIKeyAINWGUZQAAWQBS-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.86
Rot. Bonds5

About 3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal

3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal (PubChem CID 117487905) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal.

Molecular Properties

Compound Name3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
PubChem CID117487905
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
SMILESCOc1cc(C(C)CC=O)c(O)c(Br)c1OC
InChIInChI=1S/C12H15BrO4/c1-7(4-5-14)8-6-9(16-2)12(17-3)10(13)11(8)15/h5-7,15H,4H2,1-3H3
InChIKeyAINWGUZQAAWQBS-UHFFFAOYSA-N
XLogP2.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418
6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol
CID 117489376
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal
CID 117490422
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
CID 117318165
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934
3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal
CID 117458994
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
CID 117369112

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal?
The IUPAC name of 3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal (CID 117487905) is 3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal.
What is the SMILES notation for 3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal?
The canonical SMILES for 3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal is COc1cc(C(C)CC=O)c(O)c(Br)c1OC.
What is the InChIKey of 3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal?
The InChIKey is AINWGUZQAAWQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-7(4-5-14)8-6-9(16-2)12(17-3)10(13)11(8)15/h5-7,15H,4H2,1-3H3.
What are the key properties of 3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal?
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal has a molecular weight of 303.15 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal is sourced from PubChem (CID 117487905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).