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

C11H13FO4 — CID 117328457

IUPAC3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
SMILESCOc1c(C)cc(CCC(=O)O)c(F)c1O
InChIInChI=1S/C11H13FO4/c1-6-5-7(3-4-8(13)14)9(12)10(15)11(6)16-2/h5,15H,3-4H2,1-2H3,(H,13,14)
InChIKeyWFKWNUVYAXCHKN-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.87
Rot. Bonds4

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

3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid (PubChem CID 117328457) has the molecular formula C11H13FO4 and a molecular weight of 228.22 g/mol. Its IUPAC name is 3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
PubChem CID117328457
Molecular FormulaC11H13FO4
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Name3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
SMILESCOc1c(C)cc(CCC(=O)O)c(F)c1O
InChIInChI=1S/C11H13FO4/c1-6-5-7(3-4-8(13)14)9(12)10(15)11(6)16-2/h5,15H,3-4H2,1-2H3,(H,13,14)
InChIKeyWFKWNUVYAXCHKN-UHFFFAOYSA-N
XLogP1.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
CID 117335780
3-(3-aminopropyl)-2-fluoro-6-methoxy-5-methylphenol
CID 117304214
3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117488028
3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 84706671
3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117379989
4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
CID 117406095
3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84814001
3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 84703264
4-(3,4-dimethoxy-2,5-dimethylphenyl)butanoic acid
CID 117383909
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
2-(2-fluoro-3-methoxy-4-methylphenyl)acetic acid
CID 171019420

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid?
The IUPAC name of 3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid (CID 117328457) is 3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid?
The canonical SMILES for 3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid is COc1c(C)cc(CCC(=O)O)c(F)c1O.
What is the InChIKey of 3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid?
The InChIKey is WFKWNUVYAXCHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4/c1-6-5-7(3-4-8(13)14)9(12)10(15)11(6)16-2/h5,15H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid?
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid has a molecular weight of 228.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid is sourced from PubChem (CID 117328457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).