3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid

C21H19FN2O4 — CID 4263476

IUPAC3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid
SMILESCOC(c1ccccc1)(c1ccc(F)cc1)C(Oc1nccc(C)n1)C(=O)O
InChIInChI=1S/C21H19FN2O4/c1-14-12-13-23-20(24-14)28-18(19(25)26)21(27-2,15-6-4-3-5-7-15)16-8-10-17(22)11-9-16/h3-13,18H,1-2H3,(H,25,26)
InChIKeyMBEXHHZGFKRMCL-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.35
Rot. Bonds7

About 3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid

3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid (PubChem CID 4263476) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid
PubChem CID4263476
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid
SMILESCOC(c1ccccc1)(c1ccc(F)cc1)C(Oc1nccc(C)n1)C(=O)O
InChIInChI=1S/C21H19FN2O4/c1-14-12-13-23-20(24-14)28-18(19(25)26)21(27-2,15-6-4-3-5-7-15)16-8-10-17(22)11-9-16/h3-13,18H,1-2H3,(H,25,26)
InChIKeyMBEXHHZGFKRMCL-UHFFFAOYSA-N
XLogP3.35
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 41068863
(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
CID 25217500
(2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid
CID 40919855
2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
CID 25183520
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid;(1S)-1-phenylethanamine
CID 53389537
2-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
CID 142161036
3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190839
3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
CID 142653066
(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 40884433
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-hydroxy-3,3-diphenylpropanoic acid
CID 25183811
3-(2-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190769
3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid
CID 23000154

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid (CID 4263476) is 3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid is COC(c1ccccc1)(c1ccc(F)cc1)C(Oc1nccc(C)n1)C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid?
The InChIKey is MBEXHHZGFKRMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-14-12-13-23-20(24-14)28-18(19(25)26)21(27-2,15-6-4-3-5-7-15)16-8-10-17(22)11-9-16/h3-13,18H,1-2H3,(H,25,26).
What are the key properties of 3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid?
3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid has a molecular weight of 382.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid is sourced from PubChem (CID 4263476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).