3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid

C12H15BrO4 — CID 82351985

IUPAC3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
SMILESCOc1ccc(OC)c(CC(Br)CC(=O)O)c1
InChIInChI=1S/C12H15BrO4/c1-16-10-3-4-11(17-2)8(6-10)5-9(13)7-12(14)15/h3-4,6,9H,5,7H2,1-2H3,(H,14,15)
InChIKeyJCWORFBEWVMNBA-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.48
Rot. Bonds6

About 3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid

3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid (PubChem CID 82351985) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
PubChem CID82351985
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
SMILESCOc1ccc(OC)c(CC(Br)CC(=O)O)c1
InChIInChI=1S/C12H15BrO4/c1-16-10-3-4-11(17-2)8(6-10)5-9(13)7-12(14)15/h3-4,6,9H,5,7H2,1-2H3,(H,14,15)
InChIKeyJCWORFBEWVMNBA-UHFFFAOYSA-N
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dimethoxyphenyl)-3-(2-methylpropylamino)butanoic acid
CID 82350796
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
3-(2,5-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 112721448
3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751636
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804
methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate
CID 43148171
2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid
CID 84751599
4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid
CID 82141846
3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid
CID 79786478
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid?
The IUPAC name of 3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid (CID 82351985) is 3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for 3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid?
The canonical SMILES for 3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid is COc1ccc(OC)c(CC(Br)CC(=O)O)c1.
What is the InChIKey of 3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid?
The InChIKey is JCWORFBEWVMNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-16-10-3-4-11(17-2)8(6-10)5-9(13)7-12(14)15/h3-4,6,9H,5,7H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid?
3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid has a molecular weight of 303.15 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 82351985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).