3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid

C12H9FN2O3 — CID 113432161

IUPAC3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1ncc(F)cn1
InChIInChI=1S/C12H9FN2O3/c1-7-2-3-8(11(16)17)4-10(7)18-12-14-5-9(13)6-15-12/h2-6H,1H3,(H,16,17)
InChIKeySMETXTZYEUHWOZ-UHFFFAOYSA-N
MW248.21 g/mol
LogP2.41
Rot. Bonds3

About 3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid

3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid (PubChem CID 113432161) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid
PubChem CID113432161
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1ncc(F)cn1
InChIInChI=1S/C12H9FN2O3/c1-7-2-3-8(11(16)17)4-10(7)18-12-14-5-9(13)6-15-12/h2-6H,1H3,(H,16,17)
InChIKeySMETXTZYEUHWOZ-UHFFFAOYSA-N
XLogP2.41
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
CID 62960017
2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid
CID 104606523
3-methoxy-4-(5-methylpyrimidin-2-yl)oxybenzoic acid
CID 55161660
4-[(5-fluoro-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672839
4-methyl-3-(3-methylpyrazin-2-yl)oxybenzoic acid
CID 83063808
3-(2-tert-butylphenoxy)-4-methylbenzoic acid
CID 105405734
4-methyl-3-pyridin-2-yloxybenzoic acid
CID 55031137
2-(5-fluoro-2-methylphenoxy)pyrimidine-4-carboxylic acid
CID 107555050
3-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzoic acid
CID 105405869
3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid
CID 105405731
3-[(5-cyano-2-pyridinyl)oxy]-4-methylbenzoic acid
CID 61396265
4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid
CID 83259628

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid?
The IUPAC name of 3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid (CID 113432161) is 3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid.
What is the SMILES notation for 3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid?
The canonical SMILES for 3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Oc1ncc(F)cn1.
What is the InChIKey of 3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid?
The InChIKey is SMETXTZYEUHWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c1-7-2-3-8(11(16)17)4-10(7)18-12-14-5-9(13)6-15-12/h2-6H,1H3,(H,16,17).
What are the key properties of 3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid?
3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid has a molecular weight of 248.21 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid is sourced from PubChem (CID 113432161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).