3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid

C13H16ClFO3 — CID 117439274

IUPAC3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1c(F)c(CC(C)(C)C(=O)O)cc(C)c1Cl
InChIInChI=1S/C13H16ClFO3/c1-7-5-8(6-13(2,3)12(16)17)10(15)11(18-4)9(7)14/h5H,6H2,1-4H3,(H,16,17)
InChIKeyPMFNXKMEZQYCLW-UHFFFAOYSA-N
MW274.72 g/mol
LogP3.45
Rot. Bonds4

About 3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid

3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117439274) has the molecular formula C13H16ClFO3 and a molecular weight of 274.72 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117439274
Molecular FormulaC13H16ClFO3
Molecular Weight274.72 g/mol
Exact Mass274.08
IUPAC Name3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1c(F)c(CC(C)(C)C(=O)O)cc(C)c1Cl
InChIInChI=1S/C13H16ClFO3/c1-7-5-8(6-13(2,3)12(16)17)10(15)11(18-4)9(7)14/h5H,6H2,1-4H3,(H,16,17)
InChIKeyPMFNXKMEZQYCLW-UHFFFAOYSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009
4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
CID 117406095
3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid
CID 117353387
3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117395239
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
3-(5-chloro-3-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406150
3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462457
3-(2-chloro-3,6-dimethoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462443
3-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 82291639
3-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439277
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-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid (CID 117439274) is 3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid is COc1c(F)c(CC(C)(C)C(=O)O)cc(C)c1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is PMFNXKMEZQYCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3/c1-7-5-8(6-13(2,3)12(16)17)10(15)11(18-4)9(7)14/h5H,6H2,1-4H3,(H,16,17).
What are the key properties of 3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid?
3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 274.72 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117439274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).