3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid

C12H15BrO4 — CID 82050101

IUPAC3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid
SMILESCCC(O)(CC(=O)O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H15BrO4/c1-3-12(16,7-11(14)15)8-4-5-10(17-2)9(13)6-8/h4-6,16H,3,7H2,1-2H3,(H,14,15)
InChIKeyGSJPKMBXYZJAAK-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.53
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid

3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid (PubChem CID 82050101) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid
PubChem CID82050101
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid
SMILESCCC(O)(CC(=O)O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H15BrO4/c1-3-12(16,7-11(14)15)8-4-5-10(17-2)9(13)6-8/h4-6,16H,3,7H2,1-2H3,(H,14,15)
InChIKeyGSJPKMBXYZJAAK-UHFFFAOYSA-N
XLogP2.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid
CID 116838347
3-(2,5-dimethoxyphenyl)-3-hydroxypentanoic acid
CID 112501672
3-hydroxy-3-(4-methylphenyl)pentanoic acid
CID 62395934
2-amino-2-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 82135336
3-hydroxy-3-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 82049543
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-hydroxyacetamide
CID 115140275
2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid
CID 79807070
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176120
3-amino-3-(3-ethyl-4-methoxyphenyl)butanoic acid
CID 82291919
(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
CID 3357390
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152172
2-amino-N-(3-bromo-4-methoxyphenyl)-2-ethylbutanamide
CID 79813242

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid (CID 82050101) is 3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid is CCC(O)(CC(=O)O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid?
The InChIKey is GSJPKMBXYZJAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-3-12(16,7-11(14)15)8-4-5-10(17-2)9(13)6-8/h4-6,16H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid?
3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid has a molecular weight of 303.15 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid is sourced from PubChem (CID 82050101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).