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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Related Compounds

6-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]hexanoic acid
CID 504026
SB-265123
CID 9952958
2-[(1S)-5-{3-[4-(pyrimidin-5-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110441
2-[(1S)-5-{3-[4-(2,4-dimethoxypyrimidin-5-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110442
4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-5-pyrimidinyl)-2-ethylphenyl]butanoic acid
CID 53373573
1-(azetidin-1-yl)-2-[4-(2-{(1S,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl}ethoxy)-2-fluorophenyl]ethanone
CID 117678530
4-[3-(2-N-pyridyl)amino]-1-propyloxyphenyl-3-(3-pyridyl)butyric acid
CID 44423872
2-[4-[3-(2-Pyridinylamino)propoxy]phenyl]cyclopropaneacetic acid
CID 9905414
3-Phenyl-4-(4-(3-(pyridin-2-ylamino)propoxy)phenyl)butanoic acid
CID 9908437
(S)-2-(5-(3-((2-(4-ethoxyphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10027920
(S)-2-(5-(3-((2-(4-isopropylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10367602
(S)-2-(5-(3-((2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10390756

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).