3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid

C11H11FO5 — CID 112612253

IUPAC3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid
SMILESCOC(=O)CCOc1c(F)cccc1C(=O)O
InChIInChI=1S/C11H11FO5/c1-16-9(13)5-6-17-10-7(11(14)15)3-2-4-8(10)12/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyYFSHDUQIHOBXQU-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.47
Rot. Bonds5

About 3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid

3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid (PubChem CID 112612253) has the molecular formula C11H11FO5 and a molecular weight of 242.20 g/mol. Its IUPAC name is 3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid
PubChem CID112612253
Molecular FormulaC11H11FO5
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Name3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid
SMILESCOC(=O)CCOc1c(F)cccc1C(=O)O
InChIInChI=1S/C11H11FO5/c1-16-9(13)5-6-17-10-7(11(14)15)3-2-4-8(10)12/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyYFSHDUQIHOBXQU-UHFFFAOYSA-N
XLogP1.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-(2-methoxyethoxy)benzoic acid
CID 62650952
3-fluoro-2-(4-methoxybutoxy)benzoic acid
CID 104647732
2-butoxy-3-fluorobenzoic acid
CID 62648647
methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate
CID 112615251
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
CID 107077334
2-[(2,6-difluorophenyl)methoxy]-3-fluorobenzoic acid
CID 114930307
3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 112612202
methyl 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propanoate
CID 112609795
2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid
CID 112612114
methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate
CID 112608740
3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid
CID 81499070

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid?
The IUPAC name of 3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid (CID 112612253) is 3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid?
The canonical SMILES for 3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid is COC(=O)CCOc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid?
The InChIKey is YFSHDUQIHOBXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO5/c1-16-9(13)5-6-17-10-7(11(14)15)3-2-4-8(10)12/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid?
3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid has a molecular weight of 242.20 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid is sourced from PubChem (CID 112612253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).