2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid

C17H18ClFN2O3 — CID 58134463

IUPAC2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid
SMILESCCC(CC)(Oc1cc(C)nc(-c2ccc(Cl)c(F)c2)n1)C(=O)O
InChIInChI=1S/C17H18ClFN2O3/c1-4-17(5-2,16(22)23)24-14-8-10(3)20-15(21-14)11-6-7-12(18)13(19)9-11/h6-9H,4-5H2,1-3H3,(H,22,23)
InChIKeyYEKLJVZCWBEHEE-UHFFFAOYSA-N
MW352.79 g/mol
LogP4.27
Rot. Bonds6

About 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid

2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid (PubChem CID 58134463) has the molecular formula C17H18ClFN2O3 and a molecular weight of 352.79 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid
PubChem CID58134463
Molecular FormulaC17H18ClFN2O3
Molecular Weight352.79 g/mol
Exact Mass352.10
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid
SMILESCCC(CC)(Oc1cc(C)nc(-c2ccc(Cl)c(F)c2)n1)C(=O)O
InChIInChI=1S/C17H18ClFN2O3/c1-4-17(5-2,16(22)23)24-14-8-10(3)20-15(21-14)11-6-7-12(18)13(19)9-11/h6-9H,4-5H2,1-3H3,(H,22,23)
InChIKeyYEKLJVZCWBEHEE-UHFFFAOYSA-N
XLogP4.27
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid (CID 58134463) is 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid is CCC(CC)(Oc1cc(C)nc(-c2ccc(Cl)c(F)c2)n1)C(=O)O.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid?
The InChIKey is YEKLJVZCWBEHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3/c1-4-17(5-2,16(22)23)24-14-8-10(3)20-15(21-14)11-6-7-12(18)13(19)9-11/h6-9H,4-5H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid?
2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid has a molecular weight of 352.79 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid is sourced from PubChem (CID 58134463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).