2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid

C22H21FN2O4 — CID 24754074

IUPAC2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCOc2ncc(-c3ccc(F)cc3)cn2)cc1)C(=O)O
InChIInChI=1S/C22H21FN2O4/c1-22(2,20(26)27)29-19-9-3-15(4-10-19)11-12-28-21-24-13-17(14-25-21)16-5-7-18(23)8-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)
InChIKeyOLWLNHUQBWAFOT-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.15
Rot. Bonds8

About 2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 24754074) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid
PubChem CID24754074
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCOc2ncc(-c3ccc(F)cc3)cn2)cc1)C(=O)O
InChIInChI=1S/C22H21FN2O4/c1-22(2,20(26)27)29-19-9-3-15(4-10-19)11-12-28-21-24-13-17(14-25-21)16-5-7-18(23)8-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)
InChIKeyOLWLNHUQBWAFOT-UHFFFAOYSA-N
XLogP4.15
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid (CID 24754074) is 2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCOc2ncc(-c3ccc(F)cc3)cn2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is OLWLNHUQBWAFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-22(2,20(26)27)29-19-9-3-15(4-10-19)11-12-28-21-24-13-17(14-25-21)16-5-7-18(23)8-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 396.42 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 24754074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).