3-fluoro-2-(4-methoxybutoxy)benzoic acid

C12H15FO4 — CID 104647732

IUPAC3-fluoro-2-(4-methoxybutoxy)benzoic acid
SMILESCOCCCCOc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H15FO4/c1-16-7-2-3-8-17-11-9(12(14)15)5-4-6-10(11)13/h4-6H,2-3,7-8H2,1H3,(H,14,15)
InChIKeyKOPXBCXOMBNNPJ-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.33
Rot. Bonds7

About 3-fluoro-2-(4-methoxybutoxy)benzoic acid

3-fluoro-2-(4-methoxybutoxy)benzoic acid (PubChem CID 104647732) has the molecular formula C12H15FO4 and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-fluoro-2-(4-methoxybutoxy)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(4-methoxybutoxy)benzoic acid
PubChem CID104647732
Molecular FormulaC12H15FO4
Molecular Weight242.25 g/mol
Exact Mass242.10
IUPAC Name3-fluoro-2-(4-methoxybutoxy)benzoic acid
SMILESCOCCCCOc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H15FO4/c1-16-7-2-3-8-17-11-9(12(14)15)5-4-6-10(11)13/h4-6H,2-3,7-8H2,1H3,(H,14,15)
InChIKeyKOPXBCXOMBNNPJ-UHFFFAOYSA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-(2-methoxyethoxy)benzoic acid
CID 62650952
2-butoxy-3-fluorobenzoic acid
CID 62648647
3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid
CID 112612253
3-bromo-2-(3-methoxypropoxy)benzoic acid
CID 61391132
3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 115956076
2-[(2,6-difluorophenyl)methoxy]-3-fluorobenzoic acid
CID 114930307
3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 112612202
2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid
CID 112612114
2-(cyclopropylmethoxy)-3-fluorobenzoic acid
CID 62650953
3-fluoro-2-(2-morpholin-4-ylethoxy)benzoic acid
CID 112612211
2,3-difluoro-N-(3-methoxypropyl)benzamide
CID 62650844
6-(2,6-difluorophenoxy)hexanoic acid
CID 81269433

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-methoxybutoxy)benzoic acid?
The IUPAC name of 3-fluoro-2-(4-methoxybutoxy)benzoic acid (CID 104647732) is 3-fluoro-2-(4-methoxybutoxy)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(4-methoxybutoxy)benzoic acid?
The canonical SMILES for 3-fluoro-2-(4-methoxybutoxy)benzoic acid is COCCCCOc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-(4-methoxybutoxy)benzoic acid?
The InChIKey is KOPXBCXOMBNNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4/c1-16-7-2-3-8-17-11-9(12(14)15)5-4-6-10(11)13/h4-6H,2-3,7-8H2,1H3,(H,14,15).
What are the key properties of 3-fluoro-2-(4-methoxybutoxy)benzoic acid?
3-fluoro-2-(4-methoxybutoxy)benzoic acid has a molecular weight of 242.25 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-methoxybutoxy)benzoic acid is sourced from PubChem (CID 104647732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).