2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid

C11H11FO5 — CID 82159379

IUPAC2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid
SMILESCOc1ccc(F)c(C(=O)O)c1CCC(=O)O
InChIInChI=1S/C11H11FO5/c1-17-8-4-3-7(12)10(11(15)16)6(8)2-5-9(13)14/h3-4H,2,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyJITHEUTWQQLLJY-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.55
Rot. Bonds5

About 2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid

2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid (PubChem CID 82159379) has the molecular formula C11H11FO5 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid
PubChem CID82159379
Molecular FormulaC11H11FO5
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Name2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid
SMILESCOc1ccc(F)c(C(=O)O)c1CCC(=O)O
InChIInChI=1S/C11H11FO5/c1-17-8-4-3-7(12)10(11(15)16)6(8)2-5-9(13)14/h3-4H,2,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyJITHEUTWQQLLJY-UHFFFAOYSA-N
XLogP1.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid
CID 131881631
3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid
CID 117394374
3-[2-(fluoromethyl)-6-methoxyphenyl]propanoic acid
CID 117302932
3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
CID 117367256
2-ethyl-3,6-dimethoxybenzoic acid
CID 84677566
3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117361952
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
2-(aminomethyl)-3,6-difluorobenzoic acid
CID 115017213
2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid
CID 82158655
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid?
The IUPAC name of 2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid (CID 82159379) is 2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid.
What is the SMILES notation for 2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid?
The canonical SMILES for 2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid is COc1ccc(F)c(C(=O)O)c1CCC(=O)O.
What is the InChIKey of 2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid?
The InChIKey is JITHEUTWQQLLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO5/c1-17-8-4-3-7(12)10(11(15)16)6(8)2-5-9(13)14/h3-4H,2,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid?
2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid has a molecular weight of 242.20 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid is sourced from PubChem (CID 82159379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).