4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

C24H23FN2O3 — CID 118326684

IUPAC4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2cnc(C3CC3)nc2)cc1
InChIInChI=1S/C24H23FN2O3/c25-20-8-11-22(19-13-26-24(27-14-19)17-6-7-17)18(12-20)15-30-21-9-4-16(5-10-21)2-1-3-23(28)29/h4-5,8-14,17H,1-3,6-7,15H2,(H,28,29)
InChIKeyFBFPIBNTIUUGLZ-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.15
Rot. Bonds9

About 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326684) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
PubChem CID118326684
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Name4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2cnc(C3CC3)nc2)cc1
InChIInChI=1S/C24H23FN2O3/c25-20-8-11-22(19-13-26-24(27-14-19)17-6-7-17)18(12-20)15-30-21-9-4-16(5-10-21)2-1-3-23(28)29/h4-5,8-14,17H,1-3,6-7,15H2,(H,28,29)
InChIKeyFBFPIBNTIUUGLZ-UHFFFAOYSA-N
XLogP5.15
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (CID 118326684) is 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2cnc(C3CC3)nc2)cc1.
What is the InChIKey of 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The InChIKey is FBFPIBNTIUUGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3/c25-20-8-11-22(19-13-26-24(27-14-19)17-6-7-17)18(12-20)15-30-21-9-4-16(5-10-21)2-1-3-23(28)29/h4-5,8-14,17H,1-3,6-7,15H2,(H,28,29).
What are the key properties of 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid has a molecular weight of 406.46 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).