3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid

C12H15BrO4 — CID 117487920

IUPAC3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1c(Br)ccc(CC(C)(C)C(=O)O)c1O
InChIInChI=1S/C12H15BrO4/c1-12(2,11(15)16)6-7-4-5-8(13)10(17-3)9(7)14/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKeyXXPGGSDHRXYVLD-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.82
Rot. Bonds4

About 3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid

3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117487920) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
PubChem CID117487920
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1c(Br)ccc(CC(C)(C)C(=O)O)c1O
InChIInChI=1S/C12H15BrO4/c1-12(2,11(15)16)6-7-4-5-8(13)10(17-3)9(7)14/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKeyXXPGGSDHRXYVLD-UHFFFAOYSA-N
XLogP2.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-hydroxy-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117348985
3-(4-chloro-3-hydroxy-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400353
3-(3-ethyl-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117345111
3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117395239
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
3-(2-amino-2-methylpropyl)-6-bromo-2-methoxyphenol
CID 117437685
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117468898
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174
3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461941
3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid
CID 117433409
3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462457

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid (CID 117487920) is 3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid is COc1c(Br)ccc(CC(C)(C)C(=O)O)c1O.
What is the InChIKey of 3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is XXPGGSDHRXYVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-12(2,11(15)16)6-7-4-5-8(13)10(17-3)9(7)14/h4-5,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid?
3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 303.15 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117487920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).