3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid

C11H12F2O4 — CID 117367256

IUPAC3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(F)c(F)c(CCC(=O)O)c1OC
InChIInChI=1S/C11H12F2O4/c1-16-8-5-7(12)10(13)6(11(8)17-2)3-4-9(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyKMYZKRLHTRTXQG-UHFFFAOYSA-N
MW246.21 g/mol
LogP2.00
Rot. Bonds5

About 3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid

3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid (PubChem CID 117367256) has the molecular formula C11H12F2O4 and a molecular weight of 246.21 g/mol. Its IUPAC name is 3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
PubChem CID117367256
Molecular FormulaC11H12F2O4
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(F)c(F)c(CCC(=O)O)c1OC
InChIInChI=1S/C11H12F2O4/c1-16-8-5-7(12)10(13)6(11(8)17-2)3-4-9(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyKMYZKRLHTRTXQG-UHFFFAOYSA-N
XLogP2.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117361952
2-(2,3-difluoro-5,6-dimethoxyphenyl)acetic acid
CID 117335777
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117492104
3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
2-(2-fluoro-3-hydroxy-5,6-dimethoxyphenyl)acetic acid
CID 117331962
3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117304993
3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid
CID 117393987
2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid
CID 82159379
3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid
CID 117394374
3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
CID 117335780
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid (CID 117367256) is 3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid is COc1cc(F)c(F)c(CCC(=O)O)c1OC.
What is the InChIKey of 3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid?
The InChIKey is KMYZKRLHTRTXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4/c1-16-8-5-7(12)10(13)6(11(8)17-2)3-4-9(14)15/h5H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid?
3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid has a molecular weight of 246.21 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117367256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).