3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid

C11H13FO5 — CID 117361952

IUPAC3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(F)c(O)c(CCC(=O)O)c1OC
InChIInChI=1S/C11H13FO5/c1-16-8-5-7(12)10(15)6(11(8)17-2)3-4-9(13)14/h5,15H,3-4H2,1-2H3,(H,13,14)
InChIKeyKYSUNSUTTBIUFM-UHFFFAOYSA-N
MW244.22 g/mol
LogP1.57
Rot. Bonds5

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

3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid (PubChem CID 117361952) has the molecular formula C11H13FO5 and a molecular weight of 244.22 g/mol. Its IUPAC name is 3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
PubChem CID117361952
Molecular FormulaC11H13FO5
Molecular Weight244.22 g/mol
Exact Mass244.07
IUPAC Name3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(F)c(O)c(CCC(=O)O)c1OC
InChIInChI=1S/C11H13FO5/c1-16-8-5-7(12)10(15)6(11(8)17-2)3-4-9(13)14/h5,15H,3-4H2,1-2H3,(H,13,14)
InChIKeyKYSUNSUTTBIUFM-UHFFFAOYSA-N
XLogP1.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
CID 117367256
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
2-(2,3-difluoro-5,6-dimethoxyphenyl)acetic acid
CID 117335777
3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117304993
3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117492104
4-(2-chloro-3-fluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117411352
3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 84703264
2-(2-fluoro-3-hydroxy-5,6-dimethoxyphenyl)acetic acid
CID 117331962
3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
CID 117335780
2-[1-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)cyclopropyl]acetic acid
CID 117428689
2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid
CID 82159379

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid (CID 117361952) is 3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid is COc1cc(F)c(O)c(CCC(=O)O)c1OC.
What is the InChIKey of 3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid?
The InChIKey is KYSUNSUTTBIUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO5/c1-16-8-5-7(12)10(15)6(11(8)17-2)3-4-9(13)14/h5,15H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid?
3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid has a molecular weight of 244.22 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117361952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).