3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid

C13H17FO4 — CID 117393987

IUPAC3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(CCC(=O)O)c(OC)c(C)c1F
InChIInChI=1S/C13H17FO4/c1-7-9(5-6-10(15)16)12(17-3)8(2)11(14)13(7)18-4/h5-6H2,1-4H3,(H,15,16)
InChIKeyFHMNJOUINWPAEA-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.48
Rot. Bonds5

About 3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid

3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid (PubChem CID 117393987) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid
PubChem CID117393987
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(CCC(=O)O)c(OC)c(C)c1F
InChIInChI=1S/C13H17FO4/c1-7-9(5-6-10(15)16)12(17-3)8(2)11(14)13(7)18-4/h5-6H2,1-4H3,(H,15,16)
InChIKeyFHMNJOUINWPAEA-UHFFFAOYSA-N
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoic acid
CID 22943714
3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 84703264
3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 84814002
3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
CID 117367256
3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid
CID 151028197
4-(2,3,4,5-tetramethoxy-6-methylphenyl)butan-2-one
CID 88733446
3-(5-bromo-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117488022
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117400395
3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117492104
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117361952
4-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)butanoic acid
CID 117389136

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid?
The IUPAC name of 3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid (CID 117393987) is 3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid is COc1c(C)c(CCC(=O)O)c(OC)c(C)c1F.
What is the InChIKey of 3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid?
The InChIKey is FHMNJOUINWPAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-7-9(5-6-10(15)16)12(17-3)8(2)11(14)13(7)18-4/h5-6H2,1-4H3,(H,15,16).
What are the key properties of 3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid?
3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid has a molecular weight of 256.27 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 117393987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).