3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid

C12H14ClFO4 — CID 117443306

IUPAC3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1c(Cl)cc(CC(C)(C)C(=O)O)c(O)c1F
InChIInChI=1S/C12H14ClFO4/c1-12(2,11(16)17)5-6-4-7(13)10(18-3)8(14)9(6)15/h4,15H,5H2,1-3H3,(H,16,17)
InChIKeyAIQZGFRRFLVRQS-UHFFFAOYSA-N
MW276.69 g/mol
LogP2.85
Rot. Bonds4

About 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid

3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117443306) has the molecular formula C12H14ClFO4 and a molecular weight of 276.69 g/mol. Its IUPAC name is 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
PubChem CID117443306
Molecular FormulaC12H14ClFO4
Molecular Weight276.69 g/mol
Exact Mass276.06
IUPAC Name3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1c(Cl)cc(CC(C)(C)C(=O)O)c(O)c1F
InChIInChI=1S/C12H14ClFO4/c1-12(2,11(16)17)5-6-4-7(13)10(18-3)8(14)9(6)15/h4,15H,5H2,1-3H3,(H,16,17)
InChIKeyAIQZGFRRFLVRQS-UHFFFAOYSA-N
XLogP2.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
4-chloro-2-fluoro-6-(2-hydroxyethyl)-3-methoxyphenol
CID 117314991
3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439274
3-(4-chloro-3-hydroxy-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400353
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009
3-(5-chloro-3-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406150
3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406133
3-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439277
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117369120
3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117325436
3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117395239
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443307

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid (CID 117443306) is 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid is COc1c(Cl)cc(CC(C)(C)C(=O)O)c(O)c1F.
What is the InChIKey of 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is AIQZGFRRFLVRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO4/c1-12(2,11(16)17)5-6-4-7(13)10(18-3)8(14)9(6)15/h4,15H,5H2,1-3H3,(H,16,17).
What are the key properties of 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid?
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 276.69 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117443306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).