3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid

C12H15FO4 — CID 117357352

IUPAC3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
SMILESCOc1c(O)c(C)cc(CC(C)C(=O)O)c1F
InChIInChI=1S/C12H15FO4/c1-6-4-8(5-7(2)12(15)16)9(13)11(17-3)10(6)14/h4,7,14H,5H2,1-3H3,(H,15,16)
InChIKeyZTVDLOPDWHDHMA-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.11
Rot. Bonds4

About 3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid

3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid (PubChem CID 117357352) has the molecular formula C12H15FO4 and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
PubChem CID117357352
Molecular FormulaC12H15FO4
Molecular Weight242.25 g/mol
Exact Mass242.10
IUPAC Name3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
SMILESCOc1c(O)c(C)cc(CC(C)C(=O)O)c1F
InChIInChI=1S/C12H15FO4/c1-6-4-8(5-7(2)12(15)16)9(13)11(17-3)10(6)14/h4,7,14H,5H2,1-3H3,(H,15,16)
InChIKeyZTVDLOPDWHDHMA-UHFFFAOYSA-N
XLogP2.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 84700683
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-(2-hydroxy-3-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 84689070
3-(2-fluoro-5-hydroxy-3-methylphenyl)-2-methylpropanoic acid
CID 117302913
3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
CID 131600841
3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid
CID 117349142
3-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 117321917
3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117416062
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117475605
3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117400516
2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701184

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid (CID 117357352) is 3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid is COc1c(O)c(C)cc(CC(C)C(=O)O)c1F.
What is the InChIKey of 3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid?
The InChIKey is ZTVDLOPDWHDHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4/c1-6-4-8(5-7(2)12(15)16)9(13)11(17-3)10(6)14/h4,7,14H,5H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid?
3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid has a molecular weight of 242.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117357352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).