3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid

C15H13FO4 — CID 28604637

IUPAC3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid
SMILESCOc1cc(C)ccc1Oc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H13FO4/c1-9-3-5-13(14(7-9)19-2)20-12-6-4-10(15(17)18)8-11(12)16/h3-8H,1-2H3,(H,17,18)
InChIKeyCONGBIKIVPTVHH-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.63
Rot. Bonds4

About 3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid

3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid (PubChem CID 28604637) has the molecular formula C15H13FO4 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid
PubChem CID28604637
Molecular FormulaC15H13FO4
Molecular Weight276.26 g/mol
Exact Mass276.08
IUPAC Name3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid
SMILESCOc1cc(C)ccc1Oc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H13FO4/c1-9-3-5-13(14(7-9)19-2)20-12-6-4-10(15(17)18)8-11(12)16/h3-8H,1-2H3,(H,17,18)
InChIKeyCONGBIKIVPTVHH-UHFFFAOYSA-N
XLogP3.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid
CID 67116046
3-fluoro-N'-hydroxy-4-(2-methoxy-4-methylphenoxy)benzenecarboximidamide
CID 43658276
(3-fluoro-4-methoxyphenyl)-(2-methoxy-4-methylphenyl)methanone
CID 106790442
4-(3-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid
CID 67116242
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
3-methoxy-4-(5-methylpyrimidin-2-yl)oxybenzoic acid
CID 55161660
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 115736498
1-[4-(2-bromo-4-methylphenoxy)-3-fluorophenyl]ethanone
CID 28602673
N-[[3-fluoro-4-(2-methoxy-4-methylphenoxy)phenyl]methyl]ethanamine
CID 43282260
1-(4-ethyl-2-methoxyphenoxy)-2-fluoro-4-methylbenzene
CID 143582804

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid?
The IUPAC name of 3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid (CID 28604637) is 3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid?
The canonical SMILES for 3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid is COc1cc(C)ccc1Oc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid?
The InChIKey is CONGBIKIVPTVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4/c1-9-3-5-13(14(7-9)19-2)20-12-6-4-10(15(17)18)8-11(12)16/h3-8H,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid?
3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid has a molecular weight of 276.26 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid is sourced from PubChem (CID 28604637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).